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

• ChemBase ID: 2857
• Molecular Formular: C6H14O12P2
• Molecular Mass: 340.115682
• Monoisotopic Mass: 339.99604915
• SMILES: O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O
• InChI: InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6+
• InChIKey: PELZSPZCXGTUMR-HYDKFDCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1r,2R,3R,4r,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC Traditional name: [(1r,2R,3R,4r,5S,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxyphosphonic acid
• Synonyms: D-Myo-Inositol-1,4-Bisphosphate

Database IDs

• CAS Number: 47055-78-7
• PubChem SID: 46505669; 160966304
• PubChem CID: 46936587

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.86131454
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -8.931798
• LogD (pH = 7.4): -11.189254
• 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

ALOGPS 2.1

• Log P: -1.33
• LOG S: -1.14
• Solubility (Water): 2.44e+01 g/l

DETAILS

DrugBank - DB03158

Drug information: experimental