3-butyl-7-cyclopentyl-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-2-oxidanyl-propyl]purine-2,6-dione

Systemtic Name: 3-butyl-7-cyclopentyl-1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-2-oxidanyl-propyl]purine-2,6-dione Openeye Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]purine-2,6-dione CAS Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]purine-2,6-dione IUPAC Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]purine-2,6-dione Traditional Name: 3-butyl-7-cyclopentyl-1-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]xanthine Formula: C27H36N4O5 MolecularWeight: 496.59854

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC(COC3=C(C=C(C=C3)C=CC)OC)O)N(C=N2)C4CCCC4

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(COC3=C(C=C(C=C3)/C=C/C)OC)O)N(C=N2)C4CCCC4

InChI

InChI=1S/C27H36N4O5/c1-4-6-14-29-25-24(31(18-28-25)20-10-7-8-11-20)26(33)30(27(29)34)16-21(32)17-36-22-13-12-19(9-5-2)15-23(22)35-3/h5,9,12-13,15,18,20-21,32H,4,6-8,10-11,14,16-17H2,1-3H3/b9-5+