tributylazanium [5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

• ChemBase ID: 180763
• Molecular Formular: C22H41N6O7P
• Molecular Mass: 532.570701
• Monoisotopic Mass: 532.27743431
• SMILES: n1(C2C(C(C(O2)COP(=O)([O-])O)O)O)c2c(nc1)c(ncn2)N.[NH+](CCCC)(CCCC)CCCC
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1ncnc2N)COP(=O)(O)[O-].CCCC[NH+](CCCC)CCCC
• InChI: InChI=1S/C12H27N.C10H14N5O7P/c1-4-7-10-13(11-8-5-2)12-9-6-3;11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h4-12H2,1-3H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)
• InChIKey: HMQXMCHJEYYQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributylazanium [5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• IUPAC Traditional name: tributylazanium [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Database IDs

• PubChem SID: 164236673
• PubChem CID: 16395047

CALCULATED PROPERTIES

• Acid pKa: 1.2246295
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -4.7514725
• LogD (pH = 7.4): -5.7464666
• Log P: -5.1917415
• Molar Refractivity: 72.9468 cm^3
• Polarizability: 28.971285 Å^3
• Polar Surface Area: 188.9 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: tributylammonium
• Classification: Derivatives & analogs of Natural Compounds