tert-butyl N-({2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}methyl)carbamate

• ChemBase ID: 5125
• Molecular Formular: C12H17N5O3
• Molecular Mass: 279.29508
• Monoisotopic Mass: 279.13313943
• SMILES: c1([nH]c(=O)c2c(CNC(=O)OC(C)(C)C)c[nH]c2n1)N
• Canonical SMILES: O=C(OC(C)(C)C)NCc1c[nH]c2c1c(=O)[nH]c(n2)N
• InChI: InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
• InChIKey: RXVQMCMIOHBKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968555; 99443952
• PubChem CID: 25113137

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.031707
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.018834399
• LogD (pH = 7.4): 0.28122196
• Log P: 0.2841026
• Molar Refractivity: 73.5472 cm^3
• Polarizability: 26.893982 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.42
• LOG S: -3.04
• Solubility (Water): 2.53e-01 g/l

DETAILS

DrugBank - DB07481

Drug information: experimental