Entecavir monohydrate

CAS Registry Number®

209216-23-9
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CAS Name

Entecavir monohydrate

Molecular Formula

C12H15N5O3.H2O

Cite this Page

Entecavir monohydrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=209216-23-9 (retrieved 2021-09-18) (CAS RN: 209216-23-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

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@@](N2C3=C(N=C2)C(=O)N=C(N)N3)(C[C@H](O)[C@H]1CO)[H].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