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129828-71-3 | D-myo-Inositol, 3,5,6-tris(dihydrogen phosphate), hexapotassium salt (9CI)
CAS No: 129828-71-3 Catalog No: AG000TQO MDL No:
Product Description
Catalog Number:
AG000TQO
Chemical Name:
D-myo-Inositol, 3,5,6-tris(dihydrogen phosphate), hexapotassium salt (9CI)
CAS Number:
129828-71-3
Molecular Formula:
C6H9K6O15P3
Molecular Weight:
648.6377
IUPAC Name:
hexapotassium;[(1S,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-4,6-diphosphonatooxycyclohexyl] phosphate
InChI:
InChI=1S/C6H15O15P3.6K/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12;;;;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);;;;;;/q;6*+1/p-6/t1-,2+,3+,4-,5-,6-;;;;;;/m0....../s1
InChI Key:
DVOPWCOAGWTTEN-PYBCBHMXSA-H
SMILES:
O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O.[K+].[K+].[K+].[K+].[K+].[K+]
Properties
Complexity:
539
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
7
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
647.698g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
648.634g/mol
Monoisotopic Mass:
647.698g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
278A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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