1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino](2H4)ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

• ChemBase ID: 168643
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: Cl.c1(=O)n(c(=O)c2c(n1C)ncn2CCNC(Cc1ccccc1)C)C
• Canonical SMILES: CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C.Cl
• InChI: InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H
• InChIKey: MVXGSLGVWBVZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino](^2H₄)ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride
• IUPAC Traditional name: 1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino](^2H₄)ethyl}purine-2,6-dione hydrochloride
• Synonyms: 3,7-Dihydro-1,3-dimethyl-7-[2-[(1-methyl-2-phenylethyl)amino]ethyl-d4]-1H-purine-2,6-dione Hydrochloride; 7-[2-(1-Methyl-2-phenylethylamino)ethyl-d4]theophylline Hydrochloride; 7-[2-[(α-Methylphenethyl)amino]ethyl-d4]theophylline Hydrochloride; Amfetyline-d4 Hydrochloride; Biocapton-d4; Captagon-d4 Hydrochloride; H 814-d4; NSC 169872-d4; Fenethylline-d4 Hydrochloride

Database IDs

• CAS Number: 1141738-12-6
• PubChem SID: 162262775
• PubChem CID: 71316631

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6605805
• LogD (pH = 7.4): -0.60641444
• Log P: 1.5196604
• Molar Refractivity: 96.342 cm^3
• Polarizability: 36.241295 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F247547

Labelled CNS stimulant.Controlled substance.

REFERENCES

• Ellison, T., et al.: Eur. J. Pharmacol., 13, 123 (1970)