3,7-dimethyl-1-(prop-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 105647
• Molecular Formular: C10H10N4O2
• Molecular Mass: 218.212
• Monoisotopic Mass: 218.08037558
• SMILES: Cn1cnc2c1c(=O)n(CC#C)c(=O)n2C
• Canonical SMILES: C#CCn1c(=O)n(C)c2c(c1=O)n(C)cn2
• InChI: InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3
• InChIKey: IORPOFJLSIHJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-1-(prop-2-yn-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 3,7-dimethyl-1-(prop-2-yn-1-yl)purine-2,6-dione
• Synonyms: 3,7-Dimethyl-1-(2-propynyl)xanthine; 3,7-Dimethyl-1-propargylxanthine; DMPX; 3,7-DIMETHYL-1-PROPARGYLXANTHINE

Database IDs

• CAS Number: 14114-46-6
• MDL Number: MFCD00078576
• PubChem SID: 24277754; 162092654
• PubChem CID: 99562

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3175627
• LogD (pH = 7.4): -0.31756255
• Log P: -0.31756255
• Molar Refractivity: 57.4114 cm^3
• Polarizability: 20.433197 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADORA2A(135), ADORA2B(136)rat ... Adora1(29290), Adora2a(25369)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H10N4O2

DETAILS

MP Biomedicals - 02193649

(DMPX)
Selective A₂ adenosine receptor antagonist.

Sigma Aldrich - D134

Biochem/physiol Actions
Selective A2 adenosine receptor antagonist.