Compound Summary for: CID 13963847

Molecular Formula: C27H35N6O25P3   Molecular Weight: 936.513286   InChIKey: VZBZSEYWAKHXNI-GDDMVZOWSA-N
Compound Information
CID 13963847
Create Date: 2007-02-09
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 936.513286 [g/mol]
Molecular FormulaC27H35N6O25P3
XLogP3-AA-9.9
H-Bond Donor11
H-Bond Acceptor25
Rotatable Bond Count16
Exact Mass936.086471
MonoIsotopic Mass936.086471
Topological Polar Surface Area435
Heavy Atom Count61
Formal Charge0
Complexity2030
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
InChIInChI=1S/C27H35N6O25P3/c34-13-1-4-31(25(41)28-13)22-17(38)16(37)10(54-22)7-52-60(47,48)58-21-12(56-24(19(21)40)33-6-3-15(36)30-27(33)43)9-53-61(49,50)57-20-11(8-51-59(44,45)46)55-23(18(20)39)32-5-2-14(35)29-26(32)42/h1-6,10-12,16-24,37-40H,7-9H2,(H,47,48)(H,49,50)(H,28,34,41)(H,29,35,42)(H,30,36,43)(H2,44,45,46)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1
InChIKeyVZBZSEYWAKHXNI-GDDMVZOWSA-N
Canonical SMILESC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=CC(=O)NC4=O)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)O)O)O
Isomeric SMILESC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O)O)O
Old Version Substance Information