{[(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid amine

• ChemBase ID: 155372
• Molecular Formular: C6H17NO12P2
• Molecular Mass: 357.146202
• Monoisotopic Mass: 357.02259825
• SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O.N
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@H]([C@H]1O)O)O.N
• InChI: InChI=1S/C6H14O12P2.H3N/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13;/h1-10H,(H2,11,12,13)(H2,14,15,16);1H3/t1-,2+,3-,4-,5+,6+;/m0./s1
• InChIKey: SGJUQYWLNXRPQO-BPYBYLIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid amine
• IUPAC Traditional name: [(1R,2S,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid amine
• Synonyms: D-myo-Inositol 4,5-bisphosphate ammonium salt

Database IDs

• CAS Number: 69256-54-8
• MDL Number: MFCD00133237
• PubChem SID: 24896028; 162249510
• PubChem CID: 16219514

CALCULATED PROPERTIES

• Acid pKa: 0.65649295
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -9.003213
• LogD (pH = 7.4): -11.4730835
• Log P: -4.029142
• Molar Refractivity: 57.5208 cm^3
• Polarizability: 24.409182 Å^3
• Polar Surface Area: 214.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C6H14O12P2