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CID 92919

PubChem CID
92919
Structure
CID 92919_small.png
Preferred Compound
Molecular Formula
Status
Non-live
Molecular Weight
311.29 g/mol
Dates
  • Create:
    2005-08-08

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 92919.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one

2.1.2 InChI

InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1

2.1.3 InChIKey

RSPURTUNRHNVGF-IOSLPCCCSA-N

2.1.4 SMILES

CN(C)C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

2.2 Molecular Formula

C12H17N5O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
311.29 g/mol
Property Name
XLogP3
Property Value
-2.1
Property Name
Hydrogen Bond Donor Count
Property Value
4
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
311.12296866 g/mol
Property Name
Monoisotopic Mass
Property Value
311.12296866 g/mol
Property Name
Topological Polar Surface Area
Property Value
132 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
487
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS