sodium 1-{4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}-P-(phosphonatooxy)oxidanephosphinic acid

• ChemBase ID: 797116
• Molecular Formular: C9H13N3NaO12P2-
• Molecular Mass: 440.149712
• Monoisotopic Mass: 439.98721541
• SMILES: [Na+].OP(=O)(Oc1c(nc(=O)n(c1)C1OC(C(C1O)O)CO)N)OP(=O)([O-])[O-]
• Canonical SMILES: OCC1OC(C(C1O)O)n1cc(OP(=O)(OP(=O)([O-])[O-])O)c(nc1=O)N.[Na+]
• InChI: InChI=1S/C9H15N3O12P2.Na/c10-7-3(23-26(20,21)24-25(17,18)19)1-12(9(16)11-7)8-6(15)5(14)4(2-13)22-8;/h1,4-6,8,13-15H,2H2,(H,20,21)(H2,10,11,16)(H2,17,18,19);/q;+1/p-2
• InChIKey: BACGVVPGPPDYJQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-{4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-5-yl}-P-(phosphonatooxy)oxidanephosphinic acid
• IUPAC Traditional name: sodium 1-{4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl}-P-(phosphonatooxy)oxidanephosphinic acid
• Synonyms: SodiuM 4-aMino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyMethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyriMidin-5-yl hydrogendiphosphate

Database IDs

• CAS Number: 54394-90-0

CALCULATED PROPERTIES

• Acid pKa: 1.529805
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -8.631594
• LogD (pH = 7.4): -9.159355
• Log P: -4.120005
• Molar Refractivity: 76.0146 cm^3
• Polarizability: 31.365408 Å^3
• Polar Surface Area: 247.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%