tetrakis(cyclohexanamine) {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid hydrate

• ChemBase ID: 132118
• Molecular Formular: C30H68N4O13P2
• Molecular Mass: 754.827442
• Monoisotopic Mass: 754.42581152
• SMILES: C1CCC(CC1)N.C1CCC(CC1)N.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)OP(=O)(O)O.O
• Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.O
• InChI: InChI=1S/4C6H13N.C6H14O12P2.H2O/c4*7-6-4-2-1-3-5-6;7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15;/h4*6H,1-5,7H2;2-9H,1H2,(H2,10,11,12)(H2,13,14,15);1H2/t;;;;2-,3-,4+,5-,6-;/m....1./s1
• InChIKey: DMUBREKUECBHKK-KMWDTYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis(cyclohexanamine) {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid hydrate
• IUPAC Traditional name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxyphosphonic acid tetrakis(cyclohexylamine) hydrate
• Synonyms: α-D-Glucose 1,6-diphosphate tetra(cyclohexylammonium) salt hydrate; Glc-1,6-PP.4CHA; α-D-Glucose 1,6-bisphosphate tetra(cyclohexylammonium) salt hydrate

Database IDs

• CAS Number: 71662-13-0
• EC Number: 275-777-4
• MDL Number: MFCD00167199
• PubChem SID: 24895234; 162226395
• PubChem CID: 16219424

CALCULATED PROPERTIES

• Acid pKa: 0.88676584
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -8.068952
• LogD (pH = 7.4): -10.269987
• Log P: -3.1796713
• Molar Refractivity: 57.6692 cm^3
• Polarizability: 24.468803 Å^3
• Polar Surface Area: 203.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%

DETAILS

Sigma Aldrich - G7137

Preparation Note
Enzymatically prepared.

Sigma Aldrich - G5875

Quality
Synthetic