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

• ChemBase ID: 131557
• Molecular Formular: C19H28N9O10P
• Molecular Mass: 573.453681
• Monoisotopic Mass: 573.16967477
• SMILES: c1cn(c(=O)nc1N)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)n1ccc(nc1=O)N.N
• InChI: InChI=1S/C19H25N8O10P.H3N/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30;/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30);1H3
• InChIKey: JZNMHBKGKVOTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77710-57-7
• MDL Number: MFCD00058656
• PubChem SID: 24894193; 162225835
• PubChem CID: 16219281

CALCULATED PROPERTIES

• Acid pKa: 1.7965363
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -4.7667136
• LogD (pH = 7.4): -4.8831615
• Log P: -3.352343
• Molar Refractivity: 122.805 cm^3
• Polarizability: 47.964935 Å^3
• Polar Surface Area: 258.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~95%