Insp6

Synopsis, Chemistry

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Also known as: Myo-inositol hexakisphosphate(12-), (1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexaphosphate, 3929-21-3, 2lha, 3eeb, 3fzy

Molecular Formula

C₆H₆O₂₄P₆-₁₂

Molecular Weight

647.94 g/mol

InChI Key

IMQLKJBTEOYOSI-UHFFFAOYSA-B

1 2D Structure

Insp6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate

2.1.2 InChI

InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12

2.1.3 InChI Key

IMQLKJBTEOYOSI-UHFFFAOYSA-B

2.1.4 Canonical SMILES

C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Myo-inositol Hexakisphosphate(12-)

2. (1s,2s,3s,4s,5s,6s)-cyclohexane-1,2,3,4,5,6-hexayl Hexaphosphate

3. 3929-21-3

4. 2lha

5. 3eeb

6. 3fzy

7. Insp6

8. Chebi:58130

9. Dtxsid001168213

10. Q27125203

11. Myo-inositol, Hexakis(dihydrogen Phosphate), Ion(12-)

12. 1-o,2-o,3-o,4-o,5-o,6-o-hexaphosphonato-myo-inositol

13. (1r,2s,3r,4r,5s,6s)-cyclohexane-1,2,3,4,5,6-hexayl Hexakis(phosphate)

14. Myo-inositol, 1,2,3,4,5,6-hexakis(dihydrogen Phosphate), Ion(12-)

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₆H₆O₂₄P₆-₁₂
Molecular Weight	647.94 g/mol
XLogP3	-11.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	6
Exact Mass	647.76747304 g/mol
Monoisotopic Mass	647.76747304 g/mol
Topological Polar Surface Area	435 Å²
Heavy Atom Count	36
Formal Charge	-12
Complexity	749
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1