Compound Summary for: CID 44288129

Molecular Formula: C18H22N4O20P3-3   Molecular Weight: 707.303366   InChIKey: JPNWHMPVXHYIKN-UHFFFAOYSA-K
Compound Information
CID 44288129
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 707.303366 [g/mol]
Molecular FormulaC18H22N4O20P3-3
XLogP3-AA-8.2
H-Bond Donor6
H-Bond Acceptor20
Rotatable Bond Count12
Exact Mass707.004024
MonoIsotopic Mass707.004024
Topological Polar Surface Area356
Heavy Atom Count45
Formal Charge-3
Complexity1300
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 Namebis[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
InChIInChI=1S/C18H25N4O20P3/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(39-15)5-37-43(31,32)41-45(35,36)42-44(33,34)38-6-8-12(26)14(28)16(40-8)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,35,36)(H,19,23,29)(H,20,24,30)/p-3
InChIKeyJPNWHMPVXHYIKN-UHFFFAOYSA-K
Canonical SMILESC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=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-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O
Old Version Substance Information