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Imidazopyrimidine

Organische heterozyklische Verbindungen, die einen Imidazolring enthalten, der mit einem Pyrimidinring fusioniert ist. Imidazol ist ein fünfgliedriger Ring mit drei Kohlenstoffatomen und zwei Stickstoffatomen; Pyrimidin ist ein sechsgliedriger Ring mit vier Kohlenstoffatomen und zwei Stickstoffatomen.
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1

Coffein, 98.5 %, USP/BP, Thermo Scientific Chemicals

CAS: 58-08-2 Summenformel: C8H10N4O2 Molekulargewicht (g/mol): 194.19 MDL-Nummer: MFCD00005758 InChI-Schlüssel: RYYVLZVUVIJVGH-UHFFFAOYSA-N Synonym: caffeine,1,3,7-trimethylxanthine,guaranine,thein,cafeina,methyltheobromine,koffein,mateina,theine,alert-pep PubChem CID: 2519 ChEBI: CHEBI:27732 IUPAC-Name: 1,3,7-Trimethylpurin-2,6-Dion SMILES: CN1C=NC2=C1C(=O)N(C)C(=O)N2C

EDGE
InChI-Schlüssel RYYVLZVUVIJVGH-UHFFFAOYSA-N
IUPAC-Name 1,3,7-Trimethylpurin-2,6-Dion
PubChem CID 2519
CAS 58-08-2
ChEBI CHEBI:27732
MDL-Nummer MFCD00005758
Molekulargewicht (g/mol) 194.19
SMILES CN1C=NC2=C1C(=O)N(C)C(=O)N2C
Synonym caffeine,1,3,7-trimethylxanthine,guaranine,thein,cafeina,methyltheobromine,koffein,mateina,theine,alert-pep
Summenformel C8H10N4O2
2

Xanthin, 98 %, Thermo Scientific Chemicals

CAS: 69-89-6 Summenformel: C5H4N4O2 Molekulargewicht (g/mol): 152.11 MDL-Nummer: MFCD00078453 InChI-Schlüssel: LRFVTYWOQMYALW-UHFFFAOYSA-N Synonym: xanthine,2,6-dihydroxypurine,xanthin,2,6-dioxopurine,pseudoxanthine,1h-purine-2,6 3h,7h-dione,isoxanthine,xanthic oxide,1h-purine-2,6-diol,9h-purine-2,6-diol PubChem CID: 1188 ChEBI: CHEBI:17712 IUPAC-Name: 3,7-Dihydropurin-2,6-Dion SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2

EDGE
InChI-Schlüssel LRFVTYWOQMYALW-UHFFFAOYSA-N
IUPAC-Name 3,7-Dihydropurin-2,6-Dion
PubChem CID 1188
CAS 69-89-6
ChEBI CHEBI:17712
MDL-Nummer MFCD00078453
Molekulargewicht (g/mol) 152.11
SMILES C1=NC2=C(N1)C(=O)NC(=O)N2
Synonym xanthine,2,6-dihydroxypurine,xanthin,2,6-dioxopurine,pseudoxanthine,1h-purine-2,6 3h,7h-dione,isoxanthine,xanthic oxide,1h-purine-2,6-diol,9h-purine-2,6-diol
Summenformel C5H4N4O2
3

Thermo Scientific Chemicals 1-Methyladenin, ≥ 98 %

CAS: 5142-22-3 Summenformel: C6H7N5 Molekulargewicht (g/mol): 149.16 MDL-Nummer: MFCD00010532 InChI-Schlüssel: HPZMWTNATZPBIH-UHFFFAOYSA-N Synonym: 1-methyladenine,1-methyl-1h-purin-6-amine,1h-purin-6-amine, 1-methyl,adenine, 1-methyl,n1-methyladenine,1-methyl-1h-purin-6-ylamine,6h-purin-6-imine, 1,9-dihydro-1-methyl,1-methyl-adenine,1-methyl-9h-purin-6-imine,1-methylhydropurine-6-ylamine PubChem CID: 78821 ChEBI: CHEBI:18083 IUPAC-Name: 1-Methylpurin-6-Amin SMILES: CN1C=NC2=NC=NC2=C1N

InChI-Schlüssel HPZMWTNATZPBIH-UHFFFAOYSA-N
IUPAC-Name 1-Methylpurin-6-Amin
PubChem CID 78821
CAS 5142-22-3
ChEBI CHEBI:18083
MDL-Nummer MFCD00010532
Molekulargewicht (g/mol) 149.16
SMILES CN1C=NC2=NC=NC2=C1N
Synonym 1-methyladenine,1-methyl-1h-purin-6-amine,1h-purin-6-amine, 1-methyl,adenine, 1-methyl,n1-methyladenine,1-methyl-1h-purin-6-ylamine,6h-purin-6-imine, 1,9-dihydro-1-methyl,1-methyl-adenine,1-methyl-9h-purin-6-imine,1-methylhydropurine-6-ylamine
Summenformel C6H7N5
4

Theophyllin, ≥ 99 %, wasserfrei, Thermo Scientific Chemicals

CAS: 58-55-9 Summenformel: C7H8N4O2 Molekulargewicht (g/mol): 180.17 MDL-Nummer: MFCD00079619 InChI-Schlüssel: ZFXYFBGIUFBOJW-UHFFFAOYSA-N Synonym: theophylline,1,3-dimethylxanthine,elixophyllin,theophyllin,theolair,nuelin,theophylline anhydrous,respbid,theocin,theo-dur PubChem CID: 2153 ChEBI: CHEBI:28177 IUPAC-Name: 1,3-Dimethyl-7H-Purin-2,6-Dion SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI-Schlüssel ZFXYFBGIUFBOJW-UHFFFAOYSA-N
IUPAC-Name 1,3-Dimethyl-7H-Purin-2,6-Dion
PubChem CID 2153
CAS 58-55-9
ChEBI CHEBI:28177
MDL-Nummer MFCD00079619
Molekulargewicht (g/mol) 180.17
SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2
Synonym theophylline,1,3-dimethylxanthine,elixophyllin,theophyllin,theolair,nuelin,theophylline anhydrous,respbid,theocin,theo-dur
Summenformel C7H8N4O2
5

Thermo Scientific Chemicals Adenin, ≥ 99.5 %

CAS: 73-24-5 Summenformel: C5H5N5 Molekulargewicht (g/mol): 135.13 MDL-Nummer: MFCD00041790 InChI-Schlüssel: GFFGJBXGBJISGV-UHFFFAOYSA-N Synonym: adenine,1h-purin-6-amine,6-aminopurine,9h-purin-6-amine,vitamin b4,adenin,adeninimine,leuco-4,6-amino-1h-purine,6-amino-3h-purine PubChem CID: 190 ChEBI: CHEBI:16708 IUPAC-Name: 7H-Purin-6-Amin SMILES: NC1=C2NC=NC2=NC=N1

InChI-Schlüssel GFFGJBXGBJISGV-UHFFFAOYSA-N
IUPAC-Name 7H-Purin-6-Amin
PubChem CID 190
CAS 73-24-5
ChEBI CHEBI:16708
MDL-Nummer MFCD00041790
Molekulargewicht (g/mol) 135.13
SMILES NC1=C2NC=NC2=NC=N1
Synonym adenine,1h-purin-6-amine,6-aminopurine,9h-purin-6-amine,vitamin b4,adenin,adeninimine,leuco-4,6-amino-1h-purine,6-amino-3h-purine
Summenformel C5H5N5
6

Thermo Scientific Chemicals Adeninsulfat, 98 %, synthetisch

CAS: 321-30-2 Summenformel: C10H12N10O4S Molekulargewicht (g/mol): 368.33 MDL-Nummer: MFCD00213655 InChI-Schlüssel: LQXHSCOPYJCOMD-UHFFFAOYSA-N Synonym: adenine sulfate,adenine hemisulfate,7h-purin-6-amine sulfate 2:1,adeninsulfat,adeninium sulfate,adenine sulfate 2:1,adeninsulfat german,1h-purin-6-amine, sulfate 2:1,diadenine sulphate,unii-741gjf3k9m PubChem CID: 9449 IUPAC-Name: 7H-Purin-6-Amin;Schwefelsäure SMILES: OS(O)(=O)=O.NC1=C2NC=NC2=NC=N1.NC1=C2NC=NC2=NC=N1

InChI-Schlüssel LQXHSCOPYJCOMD-UHFFFAOYSA-N
IUPAC-Name 7H-Purin-6-Amin;Schwefelsäure
PubChem CID 9449
CAS 321-30-2
MDL-Nummer MFCD00213655
Molekulargewicht (g/mol) 368.33
SMILES OS(O)(=O)=O.NC1=C2NC=NC2=NC=N1.NC1=C2NC=NC2=NC=N1
Synonym adenine sulfate,adenine hemisulfate,7h-purin-6-amine sulfate 2:1,adeninsulfat,adeninium sulfate,adenine sulfate 2:1,adeninsulfat german,1h-purin-6-amine, sulfate 2:1,diadenine sulphate,unii-741gjf3k9m
Summenformel C10H12N10O4S
7

Thermo Scientific Chemicals Meropenem Trihydrat

CAS: 119478-56-7 Summenformel: C17H31N3O8S Molekulargewicht (g/mol): 437.51 InChI-Schlüssel: CTUAQTBUVLKNDJ-TXBRDXQXSA-N IUPAC-Name: (4R)-3-{[(3S,5S)-5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylacid-Trihydrat SMILES: O.O.O.C[C@H](O)C1C2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O

InChI-Schlüssel CTUAQTBUVLKNDJ-TXBRDXQXSA-N
IUPAC-Name (4R)-3-{[(3S,5S)-5-(Dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylacid-Trihydrat
CAS 119478-56-7
Molekulargewicht (g/mol) 437.51
SMILES O.O.O.C[C@H](O)C1C2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O
Summenformel C17H31N3O8S
8

Thermo Scientific Chemicals 3-Methyladenin, rein

CAS: 5142-23-4 Summenformel: C6H7N5 Molekulargewicht (g/mol): 149.16 MDL-Nummer: MFCD00010531 InChI-Schlüssel: FSASIHFSFGAIJM-UHFFFAOYSA-N Synonym: 3-methyladenine,3-methyl-3h-purin-6-amine,6-amino-3-methylpurine,3-ma,3h-purin-6-amine, 3-methyl,3-methyl-3h-adenine,n3-methyladenine,adenine, 3-methyl,3-methyl-3h-purin-6-ylamine,3-methyladenine 3-ma PubChem CID: 1673 ChEBI: CHEBI:38635 SMILES: CN1C=NC(N)=C2N=CN=C12

InChI-Schlüssel FSASIHFSFGAIJM-UHFFFAOYSA-N
PubChem CID 1673
CAS 5142-23-4
ChEBI CHEBI:38635
MDL-Nummer MFCD00010531
Molekulargewicht (g/mol) 149.16
SMILES CN1C=NC(N)=C2N=CN=C12
Synonym 3-methyladenine,3-methyl-3h-purin-6-amine,6-amino-3-methylpurine,3-ma,3h-purin-6-amine, 3-methyl,3-methyl-3h-adenine,n3-methyladenine,adenine, 3-methyl,3-methyl-3h-purin-6-ylamine,3-methyladenine 3-ma
Summenformel C6H7N5
9

Thermo Scientific Chemicals Xanthosin-Dihydrat, 99 %

CAS: 5968-90-1 Summenformel: C10H12N4O6·2H2O Molekulargewicht (g/mol): 320.26 InChI-Schlüssel: AQQAMLPKPXTPOL-GWTDSMLYSA-N Synonym: xanthosine dihydrate,unii-1u62i480sp,9-2r,3r,4s,5r-3,4-dihydroxy-5-hydroxymethyl tetrahydrofuran-2-yl-9h-purine-2,6-diol dihydrate,xanthosine, dihydrate,xanthosine dihydrate mi,xanthosine,dihydrate,9-beta-d-ribofuranosyl xanthine dihydrate,9-,a-d-ribofuranosylxanthine,xanthosine, dihydrate 8ci,9ci PubChem CID: 91886582 IUPAC-Name: 9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-yl]-3H-Purin-2,6-Dion;Hydrat SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O.O

InChI-Schlüssel AQQAMLPKPXTPOL-GWTDSMLYSA-N
IUPAC-Name 9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-yl]-3H-Purin-2,6-Dion;Hydrat
PubChem CID 91886582
CAS 5968-90-1
Molekulargewicht (g/mol) 320.26
SMILES C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O.O
Synonym xanthosine dihydrate,unii-1u62i480sp,9-2r,3r,4s,5r-3,4-dihydroxy-5-hydroxymethyl tetrahydrofuran-2-yl-9h-purine-2,6-diol dihydrate,xanthosine, dihydrate,xanthosine dihydrate mi,xanthosine,dihydrate,9-beta-d-ribofuranosyl xanthine dihydrate,9-,a-d-ribofuranosylxanthine,xanthosine, dihydrate 8ci,9ci
Summenformel C10H12N4O6·2H2O
10

Thermo Scientific Chemicals 3-Isobutyl-1-methylxanthin, ≥ 99 %

CAS: 28822-58-4 Summenformel: C10H14N4O2 Molekulargewicht (g/mol): 222.25 MDL-Nummer: MFCD00005584 InChI-Schlüssel: APIXJSLKIYYUKG-UHFFFAOYSA-N Synonym: 3-isobutyl-1-methylxanthine,ibmx,isobutylmethylxanthine,1-methyl-3-isobutylxanthine,methylisobutylxanthine,3-isobutyl-1-methyl-1h-purine-2,6 3h,7h-dione,xanthine, 3-isobutyl-1-methyl,3-isobutyl-1-methyxanthine,1h-purine-2,6-dione, 3,7-dihydro-1-methyl-3-2-methylpropyl,methyl-isobutylxanthine PubChem CID: 3758 ChEBI: CHEBI:43253 SMILES: CC(C)CN1C2=C(NC=N2)C(=O)N(C)C1=O

InChI-Schlüssel APIXJSLKIYYUKG-UHFFFAOYSA-N
PubChem CID 3758
CAS 28822-58-4
ChEBI CHEBI:43253
MDL-Nummer MFCD00005584
Molekulargewicht (g/mol) 222.25
SMILES CC(C)CN1C2=C(NC=N2)C(=O)N(C)C1=O
Synonym 3-isobutyl-1-methylxanthine,ibmx,isobutylmethylxanthine,1-methyl-3-isobutylxanthine,methylisobutylxanthine,3-isobutyl-1-methyl-1h-purine-2,6 3h,7h-dione,xanthine, 3-isobutyl-1-methyl,3-isobutyl-1-methyxanthine,1h-purine-2,6-dione, 3,7-dihydro-1-methyl-3-2-methylpropyl,methyl-isobutylxanthine
Summenformel C10H14N4O2
11

Coffein Citratsalz, Thermo Scientific Chemicals

CAS: 69-22-7 Summenformel: C14H18N4O9 Molekulargewicht (g/mol): 386.32 MDL-Nummer: MFCD00044986 InChI-Schlüssel: RCQXSQPPHJPGOF-UHFFFAOYSA-N Synonym: caffeine citrate,caffeine, citrated,caffeina citrate,citrated caffein,caffeine citrate 1:1,caffeine citrated,unii-u26eo4675q,citric acid, compd. with caffeine 1:1,1,2,3-propanetricarboxylic acid, 2-hydroxy-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione,dsstox_cid_26938 PubChem CID: 6241 IUPAC-Name: 2-Hydroxypropan-1,2,3-Tricarbonsäure;1,3,7-Trimethylpurin-2,6-Dion SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1C=NC2=C1C(=O)N(C)C(=O)N2C

InChI-Schlüssel RCQXSQPPHJPGOF-UHFFFAOYSA-N
IUPAC-Name 2-Hydroxypropan-1,2,3-Tricarbonsäure;1,3,7-Trimethylpurin-2,6-Dion
PubChem CID 6241
CAS 69-22-7
MDL-Nummer MFCD00044986
Molekulargewicht (g/mol) 386.32
SMILES OC(=O)CC(O)(CC(O)=O)C(O)=O.CN1C=NC2=C1C(=O)N(C)C(=O)N2C
Synonym caffeine citrate,caffeine, citrated,caffeina citrate,citrated caffein,caffeine citrate 1:1,caffeine citrated,unii-u26eo4675q,citric acid, compd. with caffeine 1:1,1,2,3-propanetricarboxylic acid, 2-hydroxy-, mixt. with 3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione,dsstox_cid_26938
Summenformel C14H18N4O9
12

2-Fluoradenin, 97 %, Thermo Scientific Chemicals

CAS: 700-49-2 Summenformel: C5H4FN5 Molekulargewicht (g/mol): 153.12 MDL-Nummer: MFCD01632749 InChI-Schlüssel: WKMPTBDYDNUJLF-UHFFFAOYSA-N Synonym: 2-fluoroadenine,2-fluoro-6-aminopurine,2-fluoro-1h-purin-6-amine,2-fad,2-fluoro-9h-purin-6-amine,6-amino-2-fluoropurine,2-fluoro-7 9 h-purin-6-ylamine,purine, 6-amino-2-fluoro,fluoroadenine,1h-purin-6-amine, 2-fluoro PubChem CID: 12790 ChEBI: CHEBI:72457 IUPAC-Name: 2-Fluor-7H-Purin-6-Amin SMILES: NC1=C2NC=NC2=NC(F)=N1

InChI-Schlüssel WKMPTBDYDNUJLF-UHFFFAOYSA-N
IUPAC-Name 2-Fluor-7H-Purin-6-Amin
PubChem CID 12790
CAS 700-49-2
ChEBI CHEBI:72457
MDL-Nummer MFCD01632749
Molekulargewicht (g/mol) 153.12
SMILES NC1=C2NC=NC2=NC(F)=N1
Synonym 2-fluoroadenine,2-fluoro-6-aminopurine,2-fluoro-1h-purin-6-amine,2-fad,2-fluoro-9h-purin-6-amine,6-amino-2-fluoropurine,2-fluoro-7 9 h-purin-6-ylamine,purine, 6-amino-2-fluoro,fluoroadenine,1h-purin-6-amine, 2-fluoro
Summenformel C5H4FN5
14

6-Mercaptopurin Monohydrat, ≥99.5 %, Thermo Scientific Chemicals

CAS: 6112-76-1 Summenformel: C5H6N4OS Molekulargewicht (g/mol): 170.19 MDL-Nummer: MFCD03854445,MFCD01461928 InChI-Schlüssel: WFFQYWAAEWLHJC-UHFFFAOYSA-N Synonym: 6-mercaptopurine monohydrate,6-mercaptopurine hydrate,mercaptopurine monohydrate,mercaptopurine hydrate,6h-purine-6-thione, 1,7-dihydro-, monohydrate,6,7-dihydro-3h-purine-6-thione hydrate,purine-6-thiol monohydrate,1,7-dihydro-6h-purine-6-thione monohydrate,purine-6-thiol, monohydrate,unii-e7wed276i5 PubChem CID: 2724350 ChEBI: CHEBI:31822 IUPAC-Name: 3,7-Dihydropurin-6-Thion;Hydrat SMILES: O.S=C1N=CNC2=C1NC=N2

InChI-Schlüssel WFFQYWAAEWLHJC-UHFFFAOYSA-N
IUPAC-Name 3,7-Dihydropurin-6-Thion;Hydrat
PubChem CID 2724350
CAS 6112-76-1
ChEBI CHEBI:31822
MDL-Nummer MFCD03854445,MFCD01461928
Molekulargewicht (g/mol) 170.19
SMILES O.S=C1N=CNC2=C1NC=N2
Synonym 6-mercaptopurine monohydrate,6-mercaptopurine hydrate,mercaptopurine monohydrate,mercaptopurine hydrate,6h-purine-6-thione, 1,7-dihydro-, monohydrate,6,7-dihydro-3h-purine-6-thione hydrate,purine-6-thiol monohydrate,1,7-dihydro-6h-purine-6-thione monohydrate,purine-6-thiol, monohydrate,unii-e7wed276i5
Summenformel C5H6N4OS