{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}({[5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine

• ChemBase ID: 155172
• Molecular Formular: C19H28N9O9P
• Molecular Mass: 557.454281
• Monoisotopic Mass: 557.17476015
• SMILES: c1cn(c(=O)nc1N)C1CC(C(O1)COP(=O)(O)OC1CC(OC1CO)n1cnc2c1ncnc2N)O.N
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1ccc(nc1=O)N)O)n1cnc2c1ncnc2N.N
• InChI: InChI=1S/C19H25N8O9P.H3N/c20-13-1-2-26(19(30)25-13)14-3-9(29)12(35-14)6-33-37(31,32)36-10-4-15(34-11(10)5-28)27-8-24-16-17(21)22-7-23-18(16)27;/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23);1H3
• InChIKey: MZNMIHTWTPPRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}({[5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid amine
• IUPAC Traditional name: [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid amine
• Synonyms: 2′-Deoxyadenylyl(3′→5′)-2′-deoxycytidine ammonium salt

Database IDs

• CAS Number: 102832-09-7
• MDL Number: MFCD00058628
• PubChem SID: 162249310
• PubChem CID: 71312092

CALCULATED PROPERTIES

• Acid pKa: 1.866609
• H Acceptors: 13
• H Donor: 5
• LogD (pH = 5.5): -4.7662616
• LogD (pH = 7.4): -4.6917806
• Log P: -5.006153
• Molar Refractivity: 121.8129 cm^3
• Polarizability: 47.987377 Å^3
• Polar Surface Area: 242.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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: ~95%
• Linear Formula: C19H25N8O9P · NH3