Compound Summary for: CID 57396129

Molecular Formula: C54H106BN7O19P3   Molecular Weight: 1261.187226   InChIKey: AIXPNFSPFNQKAI-WEGIYLEASA-O
Compound Information
CID 57396129
Create Date: 2012-07-25
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1261.187226 [g/mol]
Molecular FormulaC54H106BN7O19P3
H-Bond Donor9
H-Bond Acceptor20
Rotatable Bond Count39
Exact Mass1260.684939
MonoIsotopic Mass1260.684939
Topological Polar Surface Area346
Heavy Atom Count84
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Descriptors
IUPAC Namebis[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy]phosphorylboron(1-);tributylazanium
InChIInChI=1S/C18H24BN4O19P3.3C12H27N/c19-43(32,41-44(33,34)37-5-7-11(26)13(28)15(39-7)22-3-1-9(24)20-17(22)30)42-45(35,36)38-6-8-12(27)14(29)16(40-8)23-4-2-10(25)21-18(23)31;3*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,20,24,30)(H,21,25,31);3*4-12H2,1-3H3/q-1;;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-;;;/m1.../s1
InChIKeyAIXPNFSPFNQKAI-WEGIYLEASA-O
Canonical SMILES[B-]P(=O)(OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
Isomeric SMILES[B-]P(=O)(OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
Old Version Substance Information