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

• ChemBase ID: 177532
• Molecular Formular: C11H24NO8P
• Molecular Mass: 329.283921
• Monoisotopic Mass: 329.12395336
• SMILES: [C@@H]1(O)[C@@H](CO)OC([C@@H]1O)OP(=O)(O)O.C1CCCC(C1)N
• Canonical SMILES: NC1CCCCC1.OC[C@H]1OC([C@@H]([C@@H]1O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H13N.C5H11O8P/c7-6-4-2-1-3-5-6;6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h6H,1-5,7H2;2-8H,1H2,(H2,9,10,11)/t;2-,3-,4-,5?/m.1/s1
• InChIKey: VMKUCQKHHGVMGO-NWHVNECISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanamine; {[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phosphonic acid
• IUPAC Traditional name: cyclohexylamine D-ribose 1-phosphate
• Synonyms: D-Ribofuranose 1-(Dihydrogen Phosphate) Biscyclohexanamine; D-Ribose 1-Phosphate, Biscyclohexylammonium Salt

Database IDs

• CAS Number: 58459-37-3
• PubChem SID: 164233442
• PubChem CID: 71752076

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

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: >150°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R495000

Used in the production of cytosine nucleoside compounds.