Compound Summary for: CID 46931166

Molecular Formula: C11H22O15P2   Molecular Weight: 456.230904   InChIKey: MLYOGRIQKJIJQR-UHFFFAOYSA-N
Compound Information
CID 46931166
Create Date: 2010-11-03
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 456.230904 [g/mol]
Molecular FormulaC11H22O15P2
XLogP3-AA-4.3
H-Bond Donor5
H-Bond Acceptor15
Rotatable Bond Count18
Exact Mass456.043393
MonoIsotopic Mass456.043393
Topological Polar Surface Area225
Heavy Atom Count28
Formal Charge0
Complexity496
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name[3-[[3-[(3-formyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] formate
InChIInChI=1S/C11H22O15P2/c12-7-21-1-9(14)3-23-27(17,18)25-5-11(16)6-26-28(19,20)24-4-10(15)2-22-8-13/h7-11,14-16H,1-6H2,(H,17,18)(H,19,20)
InChIKeyMLYOGRIQKJIJQR-UHFFFAOYSA-N
Canonical SMILESC(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)O)O)O)OC=O
Isomeric SMILESC(C(COP(=O)(O)OCC(COP(=O)(O)OCC(COC=O)O)O)O)OC=O
Old Version Substance Information