(E)-4-oxidanyl-2-oxidanylidene-4-[6-oxidanylidene-1,9-bis(phenylmethyl)purin-8-yl]but-3-enoic acid

Systemtic Name: (E)-4-oxidanyl-2-oxidanylidene-4-[6-oxidanylidene-1,9-bis(phenylmethyl)purin-8-yl]but-3-enoic acid Openeye Name: (E)-4-(1,9-dibenzyl-6-oxo-purin-8-yl)-4-hydroxy-2-oxo-but-3-enoic acid CAS Name: (E)-4-hydroxy-2-oxo-4-[6-oxo-1,9-bis(phenylmethyl)-8-purinyl]-3-butenoic acid IUPAC Name: (E)-4-(1,9-dibenzyl-6-oxopurin-8-yl)-4-hydroxy-2-oxobut-3-enoic acid Traditional Name: (E)-4-(1,9-dibenzyl-6-keto-purin-8-yl)-4-hydroxy-2-keto-but-3-enoic acid Formula: C23H18N4O5 MolecularWeight: 430.41282

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C=NC3=C(C2=O)N=C(N3CC4=CC=CC=C4)C(=CC(=O)C(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)CN2C=NC3=C(C2=O)N=C(N3CC4=CC=CC=C4)/C(=C\C(=O)C(=O)O)/O

InChI

InChI=1S/C23H18N4O5/c28-17(11-18(29)23(31)32)20-25-19-21(27(20)13-16-9-5-2-6-10-16)24-14-26(22(19)30)12-15-7-3-1-4-8-15/h1-11,14,28H,12-13H2,(H,31,32)/b17-11+