8-[(2-hydroxyethyl)(methyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 126322
• Molecular Formular: C11H17N5O3
• Molecular Mass: 267.28438
• Monoisotopic Mass: 267.13313943
• SMILES: O=c1n(c2nc(n(c2c(=O)n1C)C)N(CCO)C)C
• Canonical SMILES: OCCN(c1nc2c(n1C)c(=O)n(c(=O)n2C)C)C
• InChI: InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-8-7(14(10)2)9(18)16(4)11(19)15(8)3/h17H,5-6H2,1-4H3
• InChIKey: ZGNRRVAPHPANFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-hydroxyethyl)(methyl)amino]-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: cafaminol
• Synonyms: Methylcoffanolamine; 8-(2-hydroxyethyl)methylaminocaffeine; Cafaminol

Database IDs

• CAS Number: 30924-31-3
• PubChem SID: 162220660
• PubChem CID: 35685
• Chemspider ID: 32824
• Unique Ingredient Identifier: 0L1S25NC1L
• Wikipedia Title: Cafaminol

CALCULATED PROPERTIES

• Acid pKa: 15.574864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44345403
• LogD (pH = 7.4): -0.44345376
• Log P: -0.44345373
• Molar Refractivity: 70.0254 cm^3
• Polarizability: 25.178186 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Rx-only