2-({2-[(methoxycarbonyl)amino]-6-oxo-6,9-dihydro-1H-purin-9-yl}methoxy)ethyl acetate

• ChemBase ID: 183976
• Molecular Formular: C12H15N5O6
• Molecular Mass: 325.2774
• Monoisotopic Mass: 325.10223323
• SMILES: c12c(ncn2COCCOC(=O)C)c(=O)[nH]c(n1)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1[nH]c(=O)c2c(n1)n(COCCOC(=O)C)cn2
• InChI: InChI=1S/C12H15N5O6/c1-7(18)23-4-3-22-6-17-5-13-8-9(17)14-11(15-10(8)19)16-12(20)21-2/h5H,3-4,6H2,1-2H3,(H2,14,15,16,19,20)
• InChIKey: KESOUGVNEGQINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(methoxycarbonyl)amino]-6-oxo-6,9-dihydro-1H-purin-9-yl}methoxy)ethyl acetate
• IUPAC Traditional name: 2-({2-[(methoxycarbonyl)amino]-6-oxo-1H-purin-9-yl}methoxy)ethyl acetate

Database IDs

• PubChem SID: 164239886
• PubChem CID: 1778711

CALCULATED PROPERTIES

• Acid pKa: 8.681757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.55796623
• LogD (pH = 7.4): -0.5772553
• Log P: -0.5577094
• Molar Refractivity: 75.2857 cm^3
• Polarizability: 28.410887 Å^3
• Polar Surface Area: 133.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds