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CID 21836214

PubChem CID
21836214
Structure
CID 21836214_small.png
Molecular Formula
Status
Non-live
Molecular Weight
583.33 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21836214.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal

2.1.2 InChI

InChI=1S/C9H15N3O11P2.C6H12O6/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;7-1-3(9)5(11)6(12)4(10)2-8/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);1,3-6,8-12H,2H2

2.1.3 InChIKey

BSKNASKXSPGDSD-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O.C(C(C(C(C(C=O)O)O)O)O)O

2.2 Molecular Formula

C15H27N3O17P2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
583.33 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
11
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
583.08157040 g/mol
Property Name
Monoisotopic Mass
Property Value
583.08157040 g/mol
Property Name
Topological Polar Surface Area
Property Value
340A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
828
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
8
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