ethyl 5-amino-1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-imidazole-4-carboxylate

• ChemBase ID: 195197
• Molecular Formular: C14H21N3O6
• Molecular Mass: 327.33304
• Monoisotopic Mass: 327.14303541
• SMILES: n1([C@H]2C3C([C@H](O2)CO)OC(O3)(C)C)c(c(nc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ncn(c1N)[C@@H]1O[C@@H](C2C1OC(O2)(C)C)CO
• InChI: InChI=1S/C14H21N3O6/c1-4-20-13(19)8-11(15)17(6-16-8)12-10-9(7(5-18)21-12)22-14(2,3)23-10/h6-7,9-10,12,18H,4-5,15H2,1-3H3/t7-,9?,10?,12-/m1/s1
• InChIKey: QNYWKJPANMXTCT-WDHXSWFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]imidazole-4-carboxylate

Database IDs

• PubChem SID: 164251107
• PubChem CID: 16398521

CALCULATED PROPERTIES

• Acid pKa: 14.583798
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.28185153
• LogD (pH = 7.4): 0.4509749
• Log P: 0.45374957
• Molar Refractivity: 78.1717 cm^3
• Polarizability: 30.728817 Å^3
• Polar Surface Area: 118.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds