{[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-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: 131321
• Molecular Formular: C20H29N8O11P
• Molecular Mass: 588.465021
• Monoisotopic Mass: 588.16934042
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1cnc2c1[nH]c(nc2=O)N)O.N
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O.N
• InChI: InChI=1S/C20H26N7O11P.H3N/c1-8-4-26(20(32)25-17(8)30)14-3-10(11(5-28)36-14)38-39(33,34)35-6-12-9(29)2-13(37-12)27-7-22-15-16(27)23-19(21)24-18(15)31;/h4,7,9-14,28-29H,2-3,5-6H2,1H3,(H,33,34)(H,25,30,32)(H3,21,23,24,31);1H3
• InChIKey: JJXFDUVJXZBCMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-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-(2-amino-6-oxo-3H-purin-9-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′-deoxyguanosine ammonium salt

Database IDs

• CAS Number: 108321-00-2
• PubChem SID: 162225599
• PubChem CID: 71308419

CALCULATED PROPERTIES

• Acid pKa: 1.7857397
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): -3.9889667
• LogD (pH = 7.4): -4.106517
• Log P: -2.5680873
• Molar Refractivity: 125.1829 cm^3
• Polarizability: 49.18282 Å^3
• Polar Surface Area: 249.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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