(E)-3-[4-[1,3-bis(cyclopentylmethyl)-6-oxidanylidene-2-sulfanylidene-7H-purin-8-yl]phenyl]prop-2-enoic acid

Systemtic Name: (E)-3-[4-[1,3-bis(cyclopentylmethyl)-6-oxidanylidene-2-sulfanylidene-7H-purin-8-yl]phenyl]prop-2-enoic acid Openeye Name: (E)-3-[4-[1,3-bis(cyclopentylmethyl)-6-oxo-2-thioxo-7H-purin-8-yl]phenyl]prop-2-enoic acid CAS Name: (E)-3-[4-[1,3-bis(cyclopentylmethyl)-6-oxo-2-sulfanylidene-7H-purin-8-yl]phenyl]-2-propenoic acid IUPAC Name: (E)-3-[4-[1,3-bis(cyclopentylmethyl)-6-oxo-2-sulfanylidene-7H-purin-8-yl]phenyl]prop-2-enoic acid Traditional Name: (E)-3-[4-[1,3-bis(cyclopentylmethyl)-6-keto-2-thioxo-7H-purin-8-yl]phenyl]acrylic acid Formula: C26H30N4O3S MolecularWeight: 478.6064

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)CN2C3=C(C(=O)N(C2=S)CC4CCCC4)NC(=N3)C5=CC=C(C=C5)C=CC(=O)O

Isomeric SMILES

C1CCC(C1)CN2C3=C(C(=O)N(C2=S)CC4CCCC4)NC(=N3)C5=CC=C(C=C5)/C=C/C(=O)O

InChI

InChI=1S/C26H30N4O3S/c31-21(32)14-11-17-9-12-20(13-10-17)23-27-22-24(28-23)29(15-18-5-1-2-6-18)26(34)30(25(22)33)16-19-7-3-4-8-19/h9-14,18-19H,1-8,15-16H2,(H,27,28)(H,31,32)/b14-11+