1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one;hydrate

2.1.2 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

2.1.3 InChI Key

YXPVEXCTPGULBZ-WQYNNSOESA-N

2.1.4 Canonical SMILES

C=C1C(CC(C1CO)O)N2C=NC3=C2NC(=NC3=O)N.O

2.1.5 Isomeric SMILES

C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2NC(=NC3=O)N.O

2.2 Create Date

2007-05-07

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₇N₅O₄
Molecular Weight	295.29 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	295.12805404 g/mol
Monoisotopic Mass	295.12805404 g/mol
Topological Polar Surface Area	127 A^2
Heavy Atom Count	21
Formal Charge	0
Complexity	480
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Entecavir Monohydrate