{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphinic acid amine

• ChemBase ID: 131757
• Molecular Formular: C19H29N6O11P
• Molecular Mass: 548.440921
• Monoisotopic Mass: 548.16319241
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1ccc(nc1=O)N)O.N
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1ccc(nc1=O)N)O)n1cc(C)c(=O)[nH]c1=O.N
• InChI: InChI=1S/C19H26N5O11P.H3N/c1-9-6-24(19(29)22-17(9)27)16-5-11(12(7-25)33-16)35-36(30,31)32-8-13-10(26)4-15(34-13)23-3-2-14(20)21-18(23)28;/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,31)(H2,20,21,28)(H,22,27,29);1H3
• InChIKey: MCFFERIRLYGNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}({[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl]oxy})phosphinic acid amine
• IUPAC Traditional name: [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]oxyphosphinic acid amine
• Synonyms: Thymidylyl(3′→5′)-2′-deoxycytidine ammonium salt

Database IDs

• CAS Number: 61845-38-3
• PubChem SID: 162226034
• PubChem CID: 71308470

CALCULATED PROPERTIES

• Acid pKa: 1.8670322
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -4.5965023
• LogD (pH = 7.4): -4.6202445
• Log P: -2.3544734
• Molar Refractivity: 115.54 cm^3
• Polarizability: 46.156303 Å^3
• Polar Surface Area: 222.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3