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CID 5280340

PubChem CID
5280340
Structure
CID 5280340_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
347.22 g/mol
Dates
  • Create:
    2005-06-24

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 5280340.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,5R)-5-(2-amino-6-hydroxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen 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)/t4-,5+,6+/m0/s1

2.1.3 InChIKey

LTFMZDNNPPEQNG-KVQBGUIXSA-N

2.1.4 SMILES

C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3O)N)COP(=O)(O)O)O

2.2 Molecular Formula

C10H14N5O7P

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
347.22 g/mol
Property Name
XLogP3
Property Value
-1.8
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
347.06308480 g/mol
Property Name
Monoisotopic Mass
Property Value
347.06308480 g/mol
Property Name
Topological Polar Surface Area
Property Value
186 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
481
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

4 Information Sources

CONTENTS