chempirical

Entecavir hydrate

C12H17N5O4CAS 209216-23-9295.30 g/mol

Open in Covalent MOL file
HOHONNOHNNHHNH2O
AlcoholAlkenePrimary amine

Properties

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

3 names
  • Entecavir monohydrate
  • 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 hydrate

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.

Entecavir142217-69-4Anhydrous

Similar compounds

Deoxyguanosine961-07-958 % similar (1R,3R,4R)-Entecavir1367369-76-354 % similar 2-Amino-9-((1S,3S,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1,9-dihydro-6H-purin-6-one1367369-77-454 % similar (1'S,3'S,4'S)-Entecavir isomer1367369-80-954 % similar 2-Amino-9-((1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)-1H-purin-6(9H)-one188399-46-454 % similar Guanosine118-00-352 % similar 9-β-D-Arabinofuranosylguanine38819-10-252 % similar Guanosine85-30-352 % 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