chempirical

Entecavir

C12H15N5O3CAS 142217-69-4277.28 g/mol

Open in Covalent MOL file
HOHONNOHNNHHN
AlcoholAlkenePhenol

Properties

Molecular formula
C12H15N5O3
Molar mass
277.28 g/mol
Exact mass
277.1175 Da
logP
-0.59Crippen estimate
Polar surface area
131.0 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
2
Stereocentres
R, S, Sin SMILES atom order

Identifiers

CAS number
142217-69-4
SMILES
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(O)nc(=N)[nH]c21
InChIKey
QDGZDCVAUDNJFG-FXQIFTODSA-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-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-
  • 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, [1S-(1α,3α,4β)]-
  • 2-Amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one
  • BMS 200475
  • SQ 34676
  • Baraclude
  • ETV
  • 31: PN: WO2016077321 SEQID: 31 claimed sequence

Work with Entecavir

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

Entecavir monohydrate209216-23-994 % similar Deoxyguanosine961-07-961 % similar Guanosine118-00-354 % similar 9-β-D-Arabinofuranosylguanine38819-10-254 % similar Guanosine85-30-354 % similar Dideoxyguanosine85326-06-353 % similar 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one103884-98-651 % similar 3′-Deoxy-3′-fluoroguanosine123402-21-151 % similar

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

Same formula

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

Elsewhere

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