{[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

• ChemBase ID: 2580
• Molecular Formular: C6H13O9P
• Molecular Mass: 260.135781
• Monoisotopic Mass: 260.02971863
• SMILES: O1C([C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO)OP(=O)(O)O
• Canonical SMILES: OC[C@H]1OC(OP(=O)(O)O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1
• InChIKey: HXXFSFRBOHSIMQ-QTVWNMPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: D-mannose 1-phosphate; mannose 1-phosphate
• Synonyms: Mannose-1-P; D-mannose-1-phosphate; D-Mannopyranose-1-phosphate; Mannose 1-phosphate; D-Mannose 1-Phosphate

Database IDs

• CAS Number: 27251-84-9
• PubChem SID: 46508602; 160966030
• PubChem CID: 644175
• CHEBI ID: 35374
• Chemspider ID: 559210
• Wikipedia Title: Mannose_1-phosphate

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1553719
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.503452
• LogD (pH = 7.4): -6.614425
• Log P: -3.0561051
• Molar Refractivity: 46.7963 cm^3
• Polarizability: 19.793747 Å^3
• Polar Surface Area: 156.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.0
• LOG S: -0.91
• Solubility (Water): 3.23e+01 g/l

DETAILS

DrugBank - DB02867

Drug information: experimental