8-chloro-1,3-bis(2H3)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 164667
• Molecular Formular: C7H7ClN4O2
• Molecular Mass: 214.60908
• Monoisotopic Mass: 214.02575316
• SMILES: n1(c(=O)n(c2c(c1=O)[nH]c(n2)Cl)C)C
• Canonical SMILES: Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
• InChIKey: RYIGNEOBDRVTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-1,3-bis(^2H₃)methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-chloro-1,3-bis(^2H₃)methyl-7H-purine-2,6-dione
• Synonyms: 8-chloro-3,9-dihydro-1,3-(dimethyl-d6)-1H-Purine-2,6-dione; 1,3-(Dimethyl-d6)-8-chloroxanthine; 8-Chloro-1,3-(dimethyl-d6)xanthine; NSC 6113-d6; 8-Chlorotheophylline-d6

Database IDs

• PubChem SID: 162258802
• PubChem CID: 71314819

CALCULATED PROPERTIES

• Acid pKa: 5.142268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26408568
• LogD (pH = 7.4): -0.7502928
• Log P: 0.14469267
• Molar Refractivity: 49.9604 cm^3
• Polarizability: 18.18568 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C411442

A labelled stimulant drug. It can be used as a binding agent to form stable salts of pharmaceutical drugs.

REFERENCES

• Lyles, M. et al.: J. Med. Chem. 44, 4650 (2001)