Catalog Number:
AG002K35
Chemical Name:
Entecavir hydrate
CAS Number:
209216-23-9
Molecular Formula:
C12H17N5O4
Molecular Weight:
295.2945
MDL Number:
MFCD00907887
IUPAC Name:
2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-6-one;hydrate
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
InChI Key:
YXPVEXCTPGULBZ-WQYNNSOESA-N
SMILES:
OC[C@@H]1[C@@H](O)C[C@@H](C1=C)n1cnc2c1nc(N)[nH]c2=O.O
EC Number:
606-668-5
UNII:
5968Y6H45M
