chempirical

N-(6-Oxo-6,7-dihydro-1H-purin-2-yl)isobutyramide

C9H11N5O2CAS 21047-89-2221.22 g/mol

Open in Covalent MOL file
OHNNOHNNHN
Amide

Properties

Molecular formula
C9H11N5O2
Molar mass
221.22 g/mol
Exact mass
221.0913 Da
logP
0.24Crippen estimate
Polar surface area
103.5 Ų
H-bond donors / acceptors
3 / 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
21047-89-2
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)NC=N2
InChIKey
CFIBTBBTJWHPQV-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N5O2/c1-4(2)7(15)13-9-12-6-5(8(16)14-9)10-3-11-6/h3-4H,1-2H3,(H3,10,11,12,13,14,15,16)

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Names and synonyms

1 names
  • Propanamide, N-(6,7-dihydro-6-oxo-1H-purin-2-yl)-2-methyl-

Work with N-(6-Oxo-6,7-dihydro-1H-purin-2-yl)isobutyramide

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

N2-(2-Methylpropanoyl)-guanosine64350-24-943 % similar N2-Isobutyryl-2'-deoxyguanosine68892-42-242 % similar

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

Elsewhere

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