(E)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: (E)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6-enamide; 1,3,7-trimethylpurine-2,6-dione Openeye Name: (E)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide; 1,3,7-trimethylpurine-2,6-dione CAS Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; (E)-8-methyl-N-vanillyl-non-6-enamide Formula: C26H37N5O5 MolecularWeight: 499.60248

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C18H27NO3.C8H10N4O2/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21);4H,1-3H3/b8-6+;