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

• ChemBase ID: 2651
• 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](OP(=O)(O)O)[C@@H]1O
• Canonical SMILES: O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)O
• InChI: InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4-,5+,6-
• InChIKey: PUVHMWJJTITUGO-KNBDEEDGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160966100; 46506084
• PubChem CID: 128419

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.8580681
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -8.932142
• LogD (pH = 7.4): -11.189456
• 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: -1.32
• LOG S: -1.15
• Solubility (Water): 2.39e+01 g/l

DETAILS

DrugBank - DB02942

Drug information: experimental