1,3-dimethyl-7H-purine-2,6-dione; (5R)-3-ethylidene-5-methoxy-hex-1-en-2-ol

Systemtic Name: 1,3-dimethyl-7H-purine-2,6-dione; (5R)-3-ethylidene-5-methoxy-hex-1-en-2-ol Openeye Name: 1,3-dimethyl-7H-purine-2,6-dione; (5R)-3-ethylidene-5-methoxy-hex-1-en-2-ol CAS Name: 1,3-dimethyl-7H-purine-2,6-dione; (5R)-3-ethylidene-5-methoxy-1-hexen-2-ol IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione; (5R)-3-ethylidene-5-methoxyhex-1-en-2-ol Traditional Name: 3-[(2R)-2-methoxypropyl]penta-1,3-dien-2-ol; theophylline Formula: C16H23N4O4- MolecularWeight: 335.37822

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(CC([CH2-])OC)C(=C)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

Isomeric SMILES

CC=C(C[C@@H]([CH2-])OC)C(=C)O.CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C9H15O2.C7H8N4O2/c1-5-9(8(3)10)6-7(2)11-4;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h5,7,10H,2-3,6H2,1,4H3;3H,1-2H3,(H,8,9)/q-1;/t7-;/m1./s1