disodium [(3aR,4R,6S,6aR)-6-[5-amino-4-(ethoxycarbonyl)-1H-imidazol-1-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl phosphate

• ChemBase ID: 186100
• Molecular Formular: C14H20N3Na2O9P
• Molecular Mass: 451.276601
• Monoisotopic Mass: 451.07325443
• SMILES: n1([C@@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)([O-])[O-])OC(O3)(C)C)c(c(nc1)C(=O)OCC)N.[Na+].[Na+]
• Canonical SMILES: CCOC(=O)c1ncn(c1N)[C@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C14H22N3O9P.2Na/c1-4-22-13(18)8-11(15)17(6-16-8)12-10-9(25-14(2,3)26-10)7(24-12)5-23-27(19,20)21;;/h6-7,9-10,12H,4-5,15H2,1-3H3,(H2,19,20,21);;/q;2*+1/p-2/t7-,9-,10-,12+;;/m1../s1
• InChIKey: MHRVKSCMDIFWBB-FMPQUEGUSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(3aR,4R,6S,6aR)-6-[5-amino-4-(ethoxycarbonyl)-1H-imidazol-1-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl phosphate
• IUPAC Traditional name: disodium [(3aR,4R,6S,6aR)-6-[5-amino-4-(ethoxycarbonyl)imidazol-1-yl]-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl phosphate

Database IDs

• PubChem SID: 164242010
• PubChem CID: 16396469

CALCULATED PROPERTIES

• Acid pKa: 1.2235492
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.0566747
• LogD (pH = 7.4): -3.200137
• Log P: -1.8079352
• Molar Refractivity: 86.8012 cm^3
• Polarizability: 35.02153 Å^3
• Polar Surface Area: 170.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+
• Classification: Derivatives & analogs of Natural Compounds