Tetrasodium (1R,2R,3R,4R,5S,6S)-3-(3-Aminopropoxy-Hydroxyphosphoryl)Oxy-5,6-Diphosphonooxycyclohexane-1,2,4-Triolate
[CAS# 145775-12-8]

Identification

• Name: Tetrasodium (1R,2R,3R,4R,5S,6S)-3-(3-Aminopropoxy-Hydroxyphosphoryl)Oxy-5,6-Diphosphonooxycyclohexane-1,2,4-Triolate
• Synonyms: Tetrasodium (1R,2R,3R,4R,5S,6S)-3-(3-Aminopropoxy-Hydroxy-Phosphoryl)Oxy-5,6-Diphosphonooxy-Cyclohexane-1,2,4-Triolate; Dl-Myo-Inositol, 2-(3-Aminopropyl Hydrogen Phosphate)4,5-Bis(Dihydrogen Phosphate), Tetrasodium Salt; Miap-4,5-Bis(Phosphate) Tetrasodium Salt
• Molecular Formula: C₃₆H₇₆N₄Na₄O₆₀P₁₂
• Molecular Weight: 1988.63
• CAS Registry Number: 145775-12-8
• SMILES: [C@@H]1(O[P](=O)(O)O)[C@@H](O[P](=O)(O)O)[C@H]([O-])[C@@H]([O-])[C@@H](O[P](OCCCN)(=O)O)[C@H]1[O-].[C@@H]2(O[P](=O)(O)O)[C@@H](O[P](=O)(O)O)[C@H]([O-])[C@@H]([O-])[C@@H](O[P](OCCCN)(=O)O)[C@H]2[O-].[C@@H]3(O[P](=O)(O)O)[C@@H](O[P](=O)(O)O)[C@H]([O-])[C@@H]([O-])[C@@H](O[P](OCCCN)(=O)O)[C@H]3[O-].[C@@H]4(O[P](=O)(O)O)[C@@H](O[P](=O)(O)O)[C@H]([O-])[C@@H]([O-])[C@@H](O[P](OCCCN)(=O)O)[C@H]4[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: 1S/4C9H19NO15P3.4Na/c4*10-2-1-3-22-28(20,21)25-7-4(11)5(12)8(23-26(14,15)16)9(6(7)13)24-27(17,18)19;;;;/h4*4-9H,1-3,10H2,(H,20,21)(H2,14,15,16)(H2,17,18,19);;;;/q4*-3;4*+1/t4*4-,5-,6-,7-,8+,9+;;;;/m1111..../s1
• InChIKey: ZPXFBSFPSBUYIB-HSBQYEJYSA-N

Properties

• Boiling point: 823.9°C at 760 mmHg (Cal.)
• Flash point: 452.1°C (Cal.)