Compound Summary for: CID 56947097

Molecular Formula: C18H22N4O23P4-4   Molecular Weight: 786.275328   InChIKey: NMLMACJWHPHKGR-UHFFFAOYSA-J
Compound Information
CID 56947097
Create Date: 2012-04-25
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 786.275328 [g/mol]
Molecular FormulaC18H22N4O23P4-4
XLogP3-AA-7.3
H-Bond Donor6
H-Bond Acceptor23
Rotatable Bond Count14
Exact Mass785.962529
MonoIsotopic Mass785.962529
Topological Polar Surface Area412
Heavy Atom Count49
Formal Charge-4
Complexity1500
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[[[[3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [3,4-dihydroxy-5-(4-oxido-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
InChIInChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)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,37,38)(H,19,23,29)(H,20,24,30)/p-4
InChIKeyNMLMACJWHPHKGR-UHFFFAOYSA-J
Canonical SMILESC1=CN(C(=O)N=C1[O-])C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=NC4=O)[O-])O)O)O)O
Isomeric SMILESC1=CN(C(=O)N=C1[O-])C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=NC4=O)[O-])O)O)O)O
Old Version Substance Information