hexasodium (1R,2R,8R,9R,15R,16S)-hexaoxo(2H6)-3,5,7,10,12,14,17,19,21-nonaoxa-4λ5,6λ5,11λ5,13λ5,18λ5,20λ5-hexaphosphatetracyclo[14.5.0.02,8.09,15]henicosane-4,6,11,13,18,20-hexakis(olate)

• ChemBase ID: 171649
• Molecular Formular: C6H6Na6O21P6
• Molecular Mass: 737.880426
• Monoisotopic Mass: 737.72134268
• SMILES: [C@H]12[C@@H]([C@@H]3[C@@H]([C@@H]4[C@H]1OP(=O)(OP(=O)(O4)[O-])[O-])OP(=O)(OP(=O)(O3)[O-])[O-])OP(=O)(OP(=O)(O2)[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• Canonical SMILES: [O-]P1(=O)O[C@@H]2[C@H](OP(=O)(O1)[O-])[C@H]1OP(=O)([O-])OP(=O)(O[C@@H]1[C@@H]1[C@@H]2OP(=O)([O-])OP(=O)(O1)[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H12O21P6.6Na/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5;;;;;;/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18);;;;;;/q;6*+1/p-6
• InChIKey: DTOYSAZRROROSE-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: hexasodium (1R,2R,8R,9R,15R,16S)-hexaoxo(^2H₆)-3,5,7,10,12,14,17,19,21-nonaoxa-4λ^5,6λ^5,11λ^5,13λ^5,18λ^5,20λ^5-hexaphosphatetracyclo[14.5.0.0^2,^8.0^9,^1^5]henicosane-4,6,11,13,18,20-hexakis(olate)
• IUPAC Traditional name: hexasodium (1R,2R,8R,9R,15R,16S)-hexaoxo(^2H₆)-3,5,7,10,12,14,17,19,21-nonaoxa-4λ^5,6λ^5,11λ^5,13λ^5,18λ^5,20λ^5-hexaphosphatetracyclo[14.5.0.0^2,^8.0^9,^1^5]henicosane-4,6,11,13,18,20-hexakis(olate)
• Synonyms: ITTP-d6 Hexasodium Salt; myo-Inositol-d6 Cyclic 1,2:3,4:5,6-Tris(dihydrogen pyrophosphate)) Hexasodium Salt; myo-Inositol-d6 Cyclic 1,2:3,4:5,6-Tris(P,P'-dihydrogen diphosphate) Hexasodium Salt; myo-Inositol-d6 Trispyrophosphate Hexasodium Salt

Database IDs

• PubChem SID: 164227559
• PubChem CID: 71749503

CALCULATED PROPERTIES

• Acid pKa: 1.3366566
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -15.891869
• LogD (pH = 7.4): -16.966328
• Log P: -2.7284899
• Molar Refractivity: 82.9452 cm^3
• Polarizability: 39.304512 Å^3
• Polar Surface Area: 323.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: >274°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - I666022

Labelled myo-Inositol Trispyrophosphate hexasodium (I666020). A novel membrane-permeant allosteric effector of hemoglobin (Hb), enhances the regulated oxygen release capacity of red blood cells, thus counteracting the effects of hypoxia in diseases such a

REFERENCES

• Duarte,C.D. et al.: Chembiochem., 11, 2543 (2010)
• Biolo, A. et al.: Proc. Nat. Acad. Sci. U.S.A., 106, 1926 (2010)