Entecavir monohydrate

C₁₂H₁₇N₅O₄CAS 209216-23-9295.30 g/mol

Open in Covalent MOL file

Alcohol Alkene Phenol

Properties

Molecular formula: C₁₂H₁₇N₅O₄
Molar mass: 295.30 g/mol
Exact mass: 295.1281 Da
logP: -1.41Crippen estimate
Polar surface area: 162.5 Å²
H-bond donors / acceptors: 5 / 6
Rotatable bonds: 2
Stereocentres: R, S, Sin SMILES atom order

Identifiers

CAS number

209216-23-9

SMILES

C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(=N)[nH]c21.O

InChIKey

YXPVEXCTPGULBZ-WQYNNSOESA-N

InChI

InChI=1S/C12H15N5O3.H2O/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);1H2/t6-,7-,8-;/m0./s1

Weigh it out

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

Names and synonyms

2 names

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

Work with Entecavir monohydrate

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

Entecavir142217-69-494 % similar Deoxyguanosine961-07-958 % similar Guanosine118-00-352 % similar 9-β-D-Arabinofuranosylguanine38819-10-252 % similar Guanosine85-30-352 % similar Dideoxyguanosine85326-06-351 % similar 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one103884-98-649 % similar 3′-Deoxy-3′-fluoroguanosine123402-21-149 % similar

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

Same formula

N6-Dimethyladenosine2620-62-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook