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

• ChemBase ID: 153485
• Molecular Formular: C19H28N9O12P
• Molecular Mass: 605.452481
• Monoisotopic Mass: 605.15950401
• SMILES: c1cn(c(=O)nc1N)C1C(C(C(O1)CO)O)OP(=O)(O)OCC1C(C(C(O1)n1cnc2c1[nH]c(nc2=O)N)O)O.N
• Canonical SMILES: OCC1OC(C(C1O)OP(=O)(OCC1OC(C(C1O)O)n1cnc2c1[nH]c(N)nc2=O)O)n1ccc(nc1=O)N.N
• InChI: InChI=1S/C19H25N8O12P.H3N/c20-8-1-2-26(19(33)23-8)17-13(11(30)6(3-28)37-17)39-40(34,35)36-4-7-10(29)12(31)16(38-7)27-5-22-9-14(27)24-18(21)25-15(9)32;/h1-2,5-7,10-13,16-17,28-31H,3-4H2,(H,34,35)(H2,20,23,33)(H3,21,24,25,32);1H3
• InChIKey: UGORTZHPIOZQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid amine
• IUPAC Traditional name: [2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphinic acid amine
• Synonyms: Cytidylyl(2′→5′)guanosine ammonium salt

Database IDs

• CAS Number: 102601-47-8
• MDL Number: MFCD00058641
• PubChem SID: 162247624
• PubChem CID: 71311667

CALCULATED PROPERTIES

• Acid pKa: 1.7564086
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): -6.569837
• LogD (pH = 7.4): -6.6848164
• Log P: -5.161033
• Molar Refractivity: 125.8264 cm^3
• Polarizability: 49.392765 Å^3
• Polar Surface Area: 299.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C19H25N8O12P