chempirical

6-Benzamidopurine

C12H9N5OCAS 4005-49-6239.24 g/mol

Open in Covalent MOL file
OHNNNHNN
Amide

Properties

Molecular formula
C12H9N5O
Molar mass
239.24 g/mol
Exact mass
239.0807 Da
logP
1.61Crippen estimate
Polar surface area
83.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
4005-49-6
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC=NC3=C2NC=N3
InChIKey
QQJXZVKXNSFHRI-UHFFFAOYSA-N
InChI
InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)

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Names and synonyms

1 names
  • N-Benzoylaminopurine

Work with 6-Benzamidopurine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

6-Benzylaminopurine hydrochloride162714-86-550 % similar 6-Benzyloxypurine57500-07-941 % similar N-Benzoyl-2'-deoxyadenosine305808-19-937 % similar N-(4-Aminophenyl)benzamide17625-83-137 % similar N6-Benzoyl-2'-fluoro-2'-deoxyadenosine136834-20-336 % similar N6-Benzoyl-2',3'-isopropylidene adenosine39947-04-135 % similar 3H-Imidazo[4,5-B]pyridine-7-carboxylic acid78316-08-235 % similar 1-Benzoyl-3-(2-pyridyl)-2-thiourea4921-86-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook