chempirical

2-Amino-9-((1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one

C12H15N5O3CAS 188399-46-4277.28 g/mol

Open in Covalent MOL file
HOOHNNNHNONH2
AlcoholAlkenePrimary amine

Properties

Molecular formula
C12H15N5O3
Molar mass
277.28 g/mol
Exact mass
277.1175 Da
logP
-0.83Crippen estimate
Polar surface area
130.1 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
2
Stereocentres
R, R, Sin SMILES atom order

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
188399-46-4
SMILES
C=C1[C@@H](C[C@H]([C@@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N
InChIKey
QDGZDCVAUDNJFG-BWZBUEFSSA-N
InChI
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)20/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-

Work with 2-Amino-9-((1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(1'S,3'S,4'S)-Entecavir isomer1367369-80-9Diastereomer (1R,3R,4R)-Entecavir1367369-76-3Diastereomer 2-Amino-9-((1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one1367369-77-4Diastereomer Entecavir142217-69-4

Similar compounds

3'-Deoxyguanosine3608-58-061 % similar 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-(benzyloxy)-3-(benzyloxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one142217-81-056 % similar Entecavir hydrate209216-23-954 % similar 2'-Deoxy-2'-fluoroguanosine78842-13-451 % similar 3'-O-(2-Methoxyethyl)guanosine256224-03-049 % similar 2'-O-(2-Methoxyethyl)guanosine473278-54-549 % similar Iso ganciclovir86357-09-748 % similar 2'-Gmp12237-24-047 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook