methyl 4-oxidanylbenzoate; propan-2-yl 4-oxidanylbenzoate; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: methyl 4-oxidanylbenzoate; propan-2-yl 4-oxidanylbenzoate; 1,3,7-trimethylpurine-2,6-dione Openeye Name: isopropyl 4-hydroxybenzoate; methyl 4-hydroxybenzoate; 1,3,7-trimethylpurine-2,6-dione CAS Name: 4-hydroxybenzoic acid methyl ester; 4-hydroxybenzoic acid propan-2-yl ester; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: methyl 4-hydroxybenzoate; propan-2-yl 4-hydroxybenzoate; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 4-hydroxybenzoic acid isopropyl ester; methylparaben Formula: C26H30N4O8 MolecularWeight: 526.5384

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H12O3.C8H10N4O2.C8H8O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-11-8(10)6-2-4-7(9)5-3-6/h3-7,11H,1-2H3;4H,1-3H3;2-5,9H,1H3