Compound Summary for: CID 44288130     Try the new version summary page

Molecular Formula: C18H25N4O20P3   Molecular Weight: 710.327186   InChIKey: JPNWHMPVXHYIKN-UHFFFAOYSA-N
Compound Information
CID 44288130
Create Date: 2009-11-19
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 710.327186 [g/mol]
Molecular FormulaC18H25N4O20P3
XLogP3-AA-8
H-Bond Donor9
H-Bond Acceptor20
Rotatable Bond Count12
Exact Mass710.027499
MonoIsotopic Mass710.027499
Topological Polar Surface Area347
Heavy Atom Count45
Formal Charge0
Complexity1320
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-hydroxyphosphoryl] hydrogen 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)
InChIKeyJPNWHMPVXHYIKN-UHFFFAOYSA-N
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