1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;hydrate

2.1.2 InChI

InChI=1S/C10H13N5O4.H2O/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6;/h3-6,16-17H,1-2H2,(H3,11,13,14,18);1H2/t4-,5+,6+;/m0./s1

2.1.3 InChI Key

LZSCQUCOIRGCEJ-FPKZOZHISA-N

2.1.4 Canonical SMILES

C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)CO)O.O

2.1.5 Isomeric SMILES

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

2.2 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₅N₅O₅
Molecular Weight	285.26 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	285.10731860 g/mol
Monoisotopic Mass	285.10731860 g/mol
Topological Polar Surface Area	136 A^2
Heavy Atom Count	20
Formal Charge	0
Complexity	417
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

2-Deoxyguanosine Monohydrate