CID 21836214
PubChem CID
21836214
Structure
Molecular Formula
Status
Non-live
Molecular Weight
583.33 g/mol
Dates
- Create:2007-12-05
Chemical Structure Depiction
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
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
BSKNASKXSPGDSD-UHFFFAOYSA-N
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
C15H27N3O17P2
Property Name
Property Value
Reference
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
Old substance
CONTENTS