sodium dihydrate 2-(trimethylazaniumyl)ethyl ({[(2R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate

• ChemBase ID: 190021
• Molecular Formular: C14H29N4NaO13P2
• Molecular Mass: 546.336352
• Monoisotopic Mass: 546.11040455
• SMILES: n1([C@H]2C(C([C@H](O2)COP(=O)(OP(=O)([O-])OCC[N+](C)(C)C)[O-])O)O)c(=O)nc(cc1)N.[Na+].O.O
• Canonical SMILES: OC1[C@@H](COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])[O-])O[C@H](C1O)n1ccc(nc1=O)N.O.O.[Na+]
• InChI: InChI=1S/C14H26N4O11P2.Na.2H2O/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21;;;/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25);;2*1H2/q;+1;;/p-1/t9-,11?,12?,13-;;;/m1.../s1
• InChIKey: DAKGUESZJQLFFM-QKDORTKUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium dihydrate 2-(trimethylazaniumyl)ethyl ({[(2R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphonate
• IUPAC Traditional name: sodium dihydrate 2-(trimethylammonio)ethyl {[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphonate

Database IDs

• PubChem SID: 164245931
• PubChem CID: 44656487

CALCULATED PROPERTIES

• Acid pKa: 1.8501823
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -7.0900073
• LogD (pH = 7.4): -7.454044
• Log P: -7.108613
• Molar Refractivity: 112.4622 cm^3
• Polarizability: 41.268536 Å^3
• Polar Surface Area: 216.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+, 2 H2O
• Classification: Rare Derivatives of Natural Compounds