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

Systemtic Name: (E)-3-[4-[1,3-dicyclohexyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]phenyl]prop-2-enoic acid Openeye Name: (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid CAS Name: (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]-2-propenoic acid IUPAC Name: (E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid Traditional Name: (E)-3-[4-(1,3-dicyclohexyl-2,6-diketo-7H-purin-8-yl)phenyl]acrylic acid Formula: C26H30N4O4 MolecularWeight: 462.5408

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N2C3=C(C(=O)N(C2=O)C4CCCCC4)NC(=N3)C5=CC=C(C=C5)C=CC(=O)O

Isomeric SMILES

C1CCC(CC1)N2C3=C(C(=O)N(C2=O)C4CCCCC4)NC(=N3)C5=CC=C(C=C5)/C=C/C(=O)O

InChI

InChI=1S/C26H30N4O4/c31-21(32)16-13-17-11-14-18(15-12-17)23-27-22-24(28-23)29(19-7-3-1-4-8-19)26(34)30(25(22)33)20-9-5-2-6-10-20/h11-16,19-20H,1-10H2,(H,27,28)(H,31,32)/b16-13+