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CID 66545779

PubChem CID
66545779
Structure
CID 66545779_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
384.19 g/mol
Dates
  • Create:
    2012-10-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 66545779.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C10H14N5O8P.Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);/q;+1/p-2/t3-,5-,6-,9-;/m1./s1

2.1.3 InChIKey

MJXCRZUMPHSNGI-GWTDSMLYSA-L

2.1.4 SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])O)NC(=NC2=O)N.[Na+]

2.2 Molecular Formula

C10H12N5NaO8P-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
384.19 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
384.03211864 g/mol
Property Name
Monoisotopic Mass
Property Value
384.03211864 g/mol
Property Name
Topological Polar Surface Area
Property Value
207 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
586
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
4
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS