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

• ChemBase ID: 155562
• Molecular Formular: C18H39N2O9P
• Molecular Mass: 458.484021
• Monoisotopic Mass: 458.23931747
• SMILES: C1CCC(CC1)N.C1CCC(CC1)N.C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.OC[C@H]1O[C@H](OP(=O)(O)O)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/2C6H13N.C6H13O9P/c2*7-6-4-2-1-3-5-6;7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2*6H,1-5,7H2;2-10H,1H2,(H2,11,12,13)/t;;2-,3-,4+,5+,6-/m..1/s1
• InChIKey: YBPDNWXTAIIEAM-SHPZNGBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclohexanamine); {[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: bis(cyclohexylamine) α-D-mannose 1-phosphate
• Synonyms: α-D-Mannopyranosyl phosphate; α-D(+)Mannose 1-phosphate bis(cyclohexylammonium) salt

Database IDs

• CAS Number: 51306-17-3
• MDL Number: MFCD00069781
• PubChem SID: 162249700
• PubChem CID: 71312156

CALCULATED PROPERTIES

• 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

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C6H11O9P · 2C6H14N

DETAILS

Sigma Aldrich - M4750

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M4750.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.