1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-(2-amino-6-oxo-3H-purin-9-yl)-2-(hydroxymethyl)butan-1-olate

2.1.2 InChI

InChI=1S/C10H14N5O3.Na/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;/h5-6,16H,1-4H2,(H3,11,13,14,18);/q-1;+1

2.1.3 InChI Key

BRPTUOYNOCSFRJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=NC2=C(N1CCC(CO)C[O-])NC(=NC2=O)N.[Na+]

2.1.5 Isomeric SMILES

C1=NC2=C(N1CCC(CO)C[O-])NC(=NC2=O)N.[Na+]

2.2 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₅NaO₃
Molecular Weight	275.24 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	275.09943361 g/mol
Monoisotopic Mass	275.09943361 g/mol
Topological Polar Surface Area	129 A^2
Heavy Atom Count	19
Formal Charge	0
Complexity	354
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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