Compound Summary for: CID 44287710

Molecular Formula: C18H22N4O17P2-2   Molecular Weight: 628.331404   InChIKey: NYKBJLRPFUFPAX-UHFFFAOYSA-L
Compound Information
CID 44287710
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 628.331404 [g/mol]
Molecular FormulaC18H22N4O17P2-2
XLogP3-AA-7.1
H-Bond Donor6
H-Bond Acceptor17
Rotatable Bond Count10
Exact Mass628.045519
MonoIsotopic Mass628.045519
Topological Polar Surface Area306
Heavy Atom Count41
Formal Charge-2
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
InChIInChI=1S/C18H24N4O17P2/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(37-15)5-35-40(31,32)39-41(33,34)36-6-8-12(26)14(28)16(38-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,19,23,29)(H,20,24,30)/p-2
InChIKeyNYKBJLRPFUFPAX-UHFFFAOYSA-L
Canonical SMILESC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O
Isomeric SMILESC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O
Old Version Substance Information