1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

2.1.2 InChI

InChI=1S/C10H16N5O12P3.2Na/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19);;/q;2*+1/p-2

2.1.3 InChI Key

JEKDCIBJADJZSK-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O.[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ft-0610909

2. Ft-0626842

2.3 Create Date

2009-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄N₅Na₂O₁₂P₃
Molecular Weight	535.15 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	534.96472046 g/mol
Monoisotopic Mass	534.96472046 g/mol
Topological Polar Surface Area	265 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	758
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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