(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate

• ChemBase ID: 3210
• Molecular Formular: C6H11O9P--
• Molecular Mass: 258.119901
• Monoisotopic Mass: 258.01406856
• SMILES: O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](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]1O)O)O
• InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6-
• InChIKey: INAPMGSXUVUWAF-CDRYSYESSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
• IUPAC Traditional name: L-myo-inositol-1-phosphate
• Synonyms: L-Myo-Inositol-1-Phosphate

Database IDs

• PubChem SID: 46507945; 160966653
• PubChem CID: 25200860

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1625723
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -6.356896
• LogD (pH = 7.4): -7.4856567
• Log P: -3.9055758
• Molar Refractivity: 44.4045 cm^3
• Polarizability: 19.492744 Å^3
• Polar Surface Area: 173.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.58
• LOG S: -0.53
• Solubility (Water): 8.59e+01 g/l

DETAILS

DrugBank - DB03542

Drug information: experimental