2,5-Anhydroglucitol-1,6-Biphosphate

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate

2.1.2 InChI

InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

2.1.3 InChI Key

WSMBXSQDFPTODV-JGWLITMVSA-N

2.1.4 Canonical SMILES

C(C1C(C(C(O1)COP(=O)(O)O)O)O)OP(=O)(O)O

2.1.5 Isomeric SMILES

C([C@@H]1[C@H]([C@@H]([C@@H](O1)COP(=O)(O)O)O)O)OP(=O)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2,5-anhydro-d-glucitol-1,6-diphosphate

2. 4429-47-4

3. [(2r,3s,4s,5s)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl Dihydrogen Phosphate

4. Schembl20154711

5. Zinc3870733

6. 2,5-anhydroglucitol 1,6-bisphosphate

7. Db02778

8. 2,5-anhydro-d-glucitol1,6-diphosphate

9. 2,5-anhydro-d-glucitol 1,6-diphosphate

10. 2,5-anhydro-1,6-di-o-phosphono-d-glucitol

11. 2,5-anhydro-d-glucitol 1,6-bisphosphoric Acid

12. W-202770

13. 2,5-anhydro-d-glucitol-1,6-diphosphate Is Known As A Phosphofructokinase Inhibitor.

14. Wurcs=2.0/1,1,0/[h2122h_2-5_1*opo/3o/3=o_6*opo/3o/3=o]/1/

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₄O₁₁P₂
Molecular Weight	324.12 g/mol
XLogP3	-4.8
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	324.00113525 g/mol
Monoisotopic Mass	324.00113525 g/mol
Topological Polar Surface Area	183 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	351
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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