Names
IUPAC name 1,3-dimethyl-7H-purine-2,6-dione : 2-amino-2-methylpropan-1-ol
Other names Theophylline aminoisobutanol, bufylline
Identifiers
CAS NumberY
3D model (JSmol)
ChEMBLN
ChemSpiderY
ECHA InfoCard
KEGGY
PubChem CID
UNIIY
CompTox Dashboard (EPA)
InChI InChI=1S/C7H8N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3,(H,8,9);6H,3,5H2,1-2H3YKey: SEIRRUDMPNNSCY-UHFFFAOYSA-NYInChI=1/C7H8N4O2.C4H11NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-4(2,5)3-6/h3H,1-2H3,(H,8,9);6H,3,5H2,1-2H3Key: SEIRRUDMPNNSCY-UHFFFAOYAX
SMILES O=C2N(c1nc[nH]c1C(=O)N2C)C.OCC(N)(C)C
Properties
Chemical formulaC11H19N5O3
Molar mass269.30 g/mol
AppearanceCrystalline, slightly yellowish white powder
Melting point254 to 256 °C (489 to 493 °F; 527 to 529 K)
Solubility in waterFreely soluble.
Pharmacology
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). N verify (what is YN ?) Infobox references