CAS Registry Number®
209216-23-9
CAS Name
Entecavir monohydrate
Molecular Formula
C12H15N5O3.H2O
Other Names and Identifiers
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
InChIKey
InChIKey=YXPVEXCTPGULBZ-WQYNNSOESA-N
SMILES
C=C1[C@@H](N2C3=C(N=C2)C(=O)N=C(N)N3)C[C@H](O)[C@H]1CO.O
Canonical SMILES
O=C1N=C(N)NC2=C1N=CN2C3C(=C)C(CO)C(O)C3.O
Other Names for this Substance
- 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
- Entecavir monohydrate
