7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 104867
• Molecular Formular: C10H14N4O3
• Molecular Mass: 238.24316
• Monoisotopic Mass: 238.10659033
• SMILES: CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
• Canonical SMILES: CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O
• InChI: InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
• InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-hydroxypropyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: proxyphylline
• Synonyms: 3,7-Dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6-dione; 7-(2-Hydroxypropyl)theophylline; (+/-)-Proxyphyllin; 1,3-Dimethyl-7-(2-hydroxypropyl)xanthine; Brontyl; Hydroxypropyltheophylline; Monophylline; NSC 163343; Oxypropyltheophylline; Proxiphylline; Spantin; Spasmolysin; Thean; Theoden; 7-(β-Hydroxypropyl)theophylline; 1,3-Dimethyl-7-(2-hydroxypropyl)-2,6-dioxopurine]; Proxyphyline; 7-(β-HYDROXYPROPYL)-THEOPHYLLINE; Proxyphylline

Database IDs

• CAS Number: 603-00-9
• EC Number: 210-028-7
• PubChem SID: 162091806
• PubChem CID: 4977
• ATC CODE: R03DA03
• CHEMBL: 37390
• Wikipedia Title: Proxyphylline

CALCULATED PROPERTIES

• Acid pKa: 15.169722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81917274
• LogD (pH = 7.4): -0.81917256
• Log P: -0.81917256
• Molar Refractivity: 60.5423 cm^3
• Polarizability: 22.192265 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid
• Melting Point: 129-132°C

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: XH5907500
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02157494

Crystalline

Toronto Research Chemicals - H952640

A metabolite of Theophylline in human plasma.

REFERENCES

• Young, R., et al.: J. Med. Chem., 28, 201 (1993)
• Abraham, M., et al.: J. Pharm. Sci., 83, 1085 (1993)
• Caron, G., et al.: J. Med. Chem., 48, 3269 (1993)