Compound Summary for: CID 57390843

Molecular Formula: C78H162BN9O25P5   Molecular Weight: 1791.84599   InChIKey: RSWNECINMHXFTL-WCEZFKSLSA-O
Compound Information
CID 57390843
Create Date: 2012-07-25
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1791.84599 [g/mol]
Molecular FormulaC78H162BN9O25P5
H-Bond Donor11
H-Bond Acceptor26
Rotatable Bond Count61
Exact Mass1791.0463
MonoIsotopic Mass1791.0463
Topological Polar Surface Area453
Heavy Atom Count118
Formal Charge0
Complexity1710
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count6
Descriptors
IUPAC Namebis[[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy]phosphorylboron(1-);tributylazanium
InChIInChI=1S/C18H26BN4O25P5.5C12H27N/c19-49(32,45-52(37,38)47-50(33,34)41-5-7-11(26)13(28)15(43-7)22-3-1-9(24)20-17(22)30)46-53(39,40)48-51(35,36)42-6-8-12(27)14(29)16(44-8)23-4-2-10(25)21-18(23)31;5*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,37,38)(H,39,40)(H,20,24,30)(H,21,25,31);5*4-12H2,1-3H3/q-1;;;;;/p+1/t7-,8-,11-,12-,13-,14-,15-,16-;;;;;/m1...../s1
InChIKeyRSWNECINMHXFTL-WCEZFKSLSA-O
Canonical SMILES[B-]P(=O)(OP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=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.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
Isomeric SMILES[B-]P(=O)(OP(=O)([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-])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.CCCC[NH+](CCCC)CCCC.CCCC[NH+](CCCC)CCCC
Old Version Substance Information