methyl 4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate

• ChemBase ID: 288970
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: O=C(OC)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
• InChIKey: GDEKSBCRJKAARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate
• IUPAC Traditional name: methyl 4-(2-{2-amino-4-oxo-3H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate
• Synonyms: Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate

Database IDs

• CAS Number: 155405-80-4
• PubChem SID: 180674501
• PubChem CID: 11023369

CALCULATED PROPERTIES

• Acid pKa: 11.069516
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1899166
• LogD (pH = 7.4): 2.2058651
• Log P: 2.2060764
• Molar Refractivity: 86.5643 cm^3
• Polarizability: 31.417067 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%