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

• ChemBase ID: 182236
• Molecular Formular: C34H65N6O7P
• Molecular Mass: 700.889661
• Monoisotopic Mass: 700.46523508
• SMILES: n1(C2C(C(C(O2)COP(=O)([O-])O)O)O)c2c(nc1)c(ncn2)N.[NH+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1ncnc2N)COP(=O)(O)[O-].CCCCCCCC[NH+](CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C24H51N.C10H14N5O7P/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;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/h4-24H2,1-3H3;2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)
• InChIKey: RVBCVOYUSQVXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238146
• PubChem CID: 16395396

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 6.00179
• LogD (pH = 7.4): 6.336945
• Log P: 9.496691
• Molar Refractivity: 127.8378 cm^3
• Polarizability: 46.510445 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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