1,3-dimethyl-7H-purine-2,6-dione; 4-ethylidene-2-[(2S)-2-methoxypropyl]-5-methylidene-1,1-bis(oxidanylidene)-1,2-thiazolidin-3-one

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; 4-ethylidene-2-[(2S)-2-methoxypropyl]-5-methylidene-1,1-bis(oxidanylidene)-1,2-thiazolidin-3-one Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; 4-ethylidene-2-[(2S)-2-methoxypropyl]-5-methylene-1,1-dioxo-1,2-thiazolidin-3-one CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; 4-ethylidene-2-[(2S)-2-methoxypropyl]-5-methylene-1,1-dioxo-1,2-thiazolidin-3-one IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; 4-ethylidene-2-[(2S)-2-methoxypropyl]-5-methylidene-1,1-dioxo-1,2-thiazolidin-3-one Traditional Name: 4-ethylidene-1,1-diketo-2-[(2S)-2-methoxypropyl]-5-methylene-1,2-thiazolidin-3-one; theophylline Formula: C17H23N5O6S MolecularWeight: 425.45942

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Descriptors Computed from Structure

Canonical SMILES:

CC=C1C(=C)S(=O)(=O)N(C1=O)CC(C)OC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CC=C1C(=C)S(=O)(=O)N(C1=O)C[C@H](C)OC.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C10H15NO4S.C7H8N4O2/c1-5-9-8(3)16(13,14)11(10(9)12)6-7(2)15-4;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h5,7H,3,6H2,1-2,4H3;3H,1-2H3,(H,8,9)/t7-;/m0./s1