1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 107736
• Molecular Formular: C14H18N4O9
• Molecular Mass: 386.31412
• Monoisotopic Mass: 386.10737818
• SMILES: OC(=O)CC(O)(CC(=O)O)C(=O)O.Cn1cnc2c1c(=O)n(C)c(=O)n2C
• Canonical SMILES: Cn1cnc2c1c(=O)n(C)c(=O)n2C.OC(=O)CC(C(=O)O)(CC(=O)O)O
• InChI: InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: RCQXSQPPHJPGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: caffeine; citro
• Synonyms: CAFFEINE CITRATE

Database IDs

• CAS Number: 69-22-7
• PubChem SID: 162094073
• PubChem CID: 6241
• Chemspider ID: 6005
• Wikipedia Title: Caffeine_citrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5456457
• LogD (pH = 7.4): -0.5456456
• Log P: -0.5456456
• Molar Refractivity: 49.8312 cm^3
• Polarizability: 17.868532 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EV6495400
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Pharmacology Properties

• Admin Routes: Oral, i.v.