(2S)-1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)diazen-1-yl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 186659
• Molecular Formular: C12H15N7O4
• Molecular Mass: 321.292
• Monoisotopic Mass: 321.118552
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)/N=N/N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1/N=N/c1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C12H15N7O4/c1-17-8-7(9(20)18(2)12(17)23)13-11(14-8)15-16-19-5-3-4-6(19)10(21)22/h6H,3-5H2,1-2H3,(H,13,14)(H,21,22)/t6-/m0/s1
• InChIKey: GSEIXUXUCLUYKD-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)diazen-1-yl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)diazen-1-yl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164242569
• PubChem CID: 16396633

CALCULATED PROPERTIES

• Acid pKa: 2.8901343
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.89098
• LogD (pH = 7.4): -3.9740634
• Log P: 0.40421903
• Molar Refractivity: 80.5168 cm^3
• Polarizability: 28.393227 Å^3
• Polar Surface Area: 134.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E & Tautomers
• Classification: Derivatives & analogs of Natural Compounds