1,3-dimethyl-7H-purine-2,6-dione; dodecyl 2-(dodecanoylamino)ethanoate

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; dodecyl 2-(dodecanoylamino)ethanoate Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; dodecyl 2-(dodecanoylamino)acetate CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 2-(1-oxododecylamino)acetic acid dodecyl ester IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; dodecyl 2-(dodecanoylamino)acetate Traditional Name: 2-(lauroylamino)acetic acid lauryl ester; theophylline Formula: C33H59N5O5 MolecularWeight: 605.85206

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)CNC(=O)CCCCCCCCCCC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CCCCCCCCCCCCOC(=O)CNC(=O)CCCCCCCCCCC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C26H51NO3.C7H8N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-30-26(29)24-27-25(28)22-20-18-16-14-12-10-8-6-4-2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3-24H2,1-2H3,(H,27,28);3H,1-2H3,(H,8,9)