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

• ChemBase ID: 103518
• Molecular Formular: C17H37N2O8P
• Molecular Mass: 428.458041
• Monoisotopic Mass: 428.22875278
• SMILES: O=P(OC1O[C@@H]([C@@H](O)[C@H]1O)CO)(O)O.NC1CCCCC1.NC1CCCCC1
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.OC[C@H]1OC([C@@H]([C@@H]1O)O)OP(=O)(O)O
• InChI: InChI=1S/2C6H13N.C5H11O8P/c2*7-6-4-2-1-3-5-6;6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2*6H,1-5,7H2;2-8H,1H2,(H2,9,10,11)/t;;2-,3-,4-,5?/m..1/s1
• InChIKey: SSHMAENVNUVVFI-VNISEONSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclohexanamine); {[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: bis(cyclohexylamine) D-ribose 1-phosphate
• Synonyms: D-Ribose 1-phosphate bis(cyclohexylammonium) salt; α-D-Ribofuranose-1-phosphate; α-D-RIBOSE-1-PHOSPHATE

Database IDs

• CAS Number: 58459-37-3
• EC Number: 261-263-7
• MDL Number: MFCD00080934
• PubChem SID: 162091330
• PubChem CID: 6453623

CALCULATED PROPERTIES

• Acid pKa: 1.155376
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -4.873116
• LogD (pH = 7.4): -5.984086
• Log P: -2.4257703
• Molar Refractivity: 40.8338 cm^3
• Polarizability: 17.28243 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99.0% (TLC); 96-99%
• Empirical Formula (Hill Notation): C5H11O8P · 2C6H13N

DETAILS

MP Biomedicals - 02152027

Cyclohexylammonium Salt
Crystalline
Purity: 96-99%

Sigma Aldrich - 83866

Application
D-Ribose 1-phosphate is used to identify, differentiate and characterize phosphopentomutase(s) and nucleoside phosphorylases such as the uridine phosphorylase(s).