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CID 25792921

PubChem CID
25792921
Structure
CID 25792921_small.png
Molecular Formula
Status
Non-live
Molecular Weight
345.21 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25792921.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,5S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

2.1.2 InChI

InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5-,6+/m1/s1

2.1.3 InChIKey

LTFMZDNNPPEQNG-PBXRRBTRSA-L

2.1.4 SMILES

C1[C@H]([C@H](O[C@@H]1N2C=NC3=C2NC(=NC3=O)N)COP(=O)([O-])[O-])O

2.2 Molecular Formula

C10H12N5O7P-2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
345.21 g/mol
Property Name
XLogP3
Property Value
-3.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
345.04743474 g/mol
Property Name
Monoisotopic Mass
Property Value
345.04743474 g/mol
Property Name
Topological Polar Surface Area
Property Value
187 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-2
Property Name
Complexity
Property Value
556
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
3
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS