Theophylline, 8-[[bis(2-chloroethyl)amino]methyl]-

Molecular Formula: C₁₂H₁₇Cl₂N₅O₂

InChI: InChI=1/C12H17Cl2N5O2/c1-17-10-9(11(20)18(2)12(17)21)15-8(16-10)7-19(5-3-13)6-4-14/h3-7H2,1-2H3,(H,15,16)/f/h15H

InChIKey: InChIKey=PXODCBRVIULVBT-YAQRNVERCB
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN(CCCl)CCCl

Names:
    NSC64099
    Theophylline, 8-[[bis(2-chloroethyl)amino]methyl]-
    1H-Purine-2, 6-dione, 8-[[bis(2-chloroethyl)amino]methyl]-3,7-dihydro-1, 3-dimethyl-
    8-[bis(2-chloroethyl)aminomethyl]-1,3-dimethyl-7H-purine-2,6-dione

Registries:
    PubChem CID 248031
    PubChem ID 110259