1-amino-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 160059
• Molecular Formular: C7H9N5O2
• Molecular Mass: 195.17866
• Monoisotopic Mass: 195.07562455
• SMILES: c1(=O)n(c(=O)c2c(n1C)ncn2C)N
• Canonical SMILES: Cn1cnc2c1c(=O)n(c(=O)n2C)N
• InChI: InChI=1S/C7H9N5O2/c1-10-3-9-5-4(10)6(13)12(8)7(14)11(5)2/h3H,8H2,1-2H3
• InChIKey: NAVLIYUAMBPQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1-amino-3,7-dimethylpurine-2,6-dione
• Synonyms: 1-Amino-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; NSC 367963; 5-Amino-3,7-dimethylxanthine

Database IDs

• CAS Number: 81281-47-2
• PubChem SID: 162254194
• PubChem CID: 339843

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0658668
• LogD (pH = 7.4): -1.0657983
• Log P: -1.0657973
• Molar Refractivity: 49.4186 cm^3
• Polarizability: 17.488184 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A607870

Intermediate for the synthesis of Theobromine.