disodium [(2R,5R)-5-[5-amino-4-(ethoxycarbonyl)-1H-imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 208583
• Molecular Formular: C11H16N3Na2O9P
• Molecular Mass: 411.212741
• Monoisotopic Mass: 411.0419543
• SMILES: n1([C@H]2C(C([C@H](O2)COP(=O)([O-])[O-])O)O)c(c(nc1)C(=O)OCC)N.[Na+].[Na+]
• Canonical SMILES: CCOC(=O)c1ncn(c1N)[C@@H]1O[C@@H](C(C1O)O)COP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C11H18N3O9P.2Na/c1-2-21-11(17)6-9(12)14(4-13-6)10-8(16)7(15)5(23-10)3-22-24(18,19)20;;/h4-5,7-8,10,15-16H,2-3,12H2,1H3,(H2,18,19,20);;/q;2*+1/p-2/t5-,7?,8?,10-;;/m1../s1
• InChIKey: WCUWVUHATIGYMZ-FXTHMTRGSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [(2R,5R)-5-[5-amino-4-(ethoxycarbonyl)-1H-imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: disodium [(2R,5R)-5-[5-amino-4-(ethoxycarbonyl)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphate

Database IDs

• PubChem SID: 164264493
• PubChem CID: 16402328

CALCULATED PROPERTIES

• Acid pKa: 1.2246621
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.7589164
• LogD (pH = 7.4): -4.901586
• Log P: -3.5101438
• Molar Refractivity: 74.5942 cm^3
• Polarizability: 30.184317 Å^3
• Polar Surface Area: 192.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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