1-(2-amino-9H-purin-6-yl)-1-methylpyrrolidin-1-ium chloride

• ChemBase ID: 160461
• Molecular Formular: C10H15ClN6
• Molecular Mass: 254.7193
• Monoisotopic Mass: 254.10467219
• SMILES: c12c(nc(nc1[N+]1(CCCC1)C)N)[nH]cn2.[Cl-]
• Canonical SMILES: Nc1nc(c2c(n1)[nH]cn2)[N+]1(C)CCCC1.[Cl-]
• InChI: InChI=1S/C10H15N6.ClH/c1-16(4-2-3-5-16)9-7-8(13-6-12-7)14-10(11)15-9;/h6H,2-5H2,1H3,(H3,11,12,13,14,15);1H/q+1;/p-1
• InChIKey: LFEKOSLZZLUSLY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-9H-purin-6-yl)-1-methylpyrrolidin-1-ium chloride
• IUPAC Traditional name: 1-(2-amino-9H-purin-6-yl)-1-methylpyrrolidin-1-ium chloride
• Synonyms: 1-(2-Amino-7H-purin-6-yl)-1-methylpyrrolidinium Chloride

Database IDs

• CAS Number: 680622-68-8
• PubChem SID: 162254596
• PubChem CID: 45038151

CALCULATED PROPERTIES

• Acid pKa: 8.9022455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3868802
• LogD (pH = 7.4): -3.3987877
• Log P: -3.386725
• Molar Refractivity: 73.7076 cm^3
• Polarizability: 23.27612 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Dimethylformamide; Water
• Apperance: Off-White Solid

REFERENCES

• Pauly, G., et al.: J. Med. Chem., 51, 7144 (2008)