{[5-(6-amino-9H-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: 155364
• Molecular Formular: C20H29N8O10P
• Molecular Mass: 572.465621
• Monoisotopic Mass: 572.1744258
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)CO)OP(=O)(O)OCC1C(CC(O1)n1cnc2c1ncnc2N)O.N
• Canonical SMILES: OCC1OC(CC1OP(=O)(OCC1OC(CC1O)n1cnc2c1ncnc2N)O)n1cc(C)c(=O)[nH]c1=O.N
• InChI: InChI=1S/C20H26N7O10P.H3N/c1-9-4-26(20(31)25-19(9)30)15-3-11(12(5-28)35-15)37-38(32,33)34-6-13-10(29)2-14(36-13)27-8-24-16-17(21)22-7-23-18(16)27;/h4,7-8,10-15,28-29H,2-3,5-6H2,1H3,(H,32,33)(H2,21,22,23)(H,25,30,31);1H3
• InChIKey: DHMLNDOINODMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(6-amino-9H-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-(6-aminopurin-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′-deoxyadenosine ammonium salt; 胸苷(3′→5′)-2′-脱氧腺苷 铵盐

Database IDs

• CAS Number: 61845-39-4
• MDL Number: MFCD00058630
• PubChem SID: 162249502; 24900441
• PubChem CID: 16220050

CALCULATED PROPERTIES

• Acid pKa: 1.8571607
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -3.9884977
• LogD (pH = 7.4): -3.9151359
• Log P: -4.227937
• Molar Refractivity: 124.1908 cm^3
• Polarizability: 49.20353 Å^3
• Polar Surface Area: 233.71 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

• Empirical Formula (Hill Notation): C20H24N7O10PNH3