[(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 4-(4-hydroxyphenyl)benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-(7H-purin-6-ylamino)propan-2-yl] 4-(4-hydroxyphenyl)benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(7H-purin-6-ylamino)ethyl] 4-(4-hydroxyphenyl)benzoate CAS Name: 4-(4-hydroxyphenyl)benzoic acid [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] 4-(4-hydroxyphenyl)benzoate Traditional Name: 4-(4-hydroxyphenyl)benzoic acid [(1S)-2-keto-1-methyl-2-(7H-purin-6-ylamino)ethyl] ester Formula: C21H17N5O4 MolecularWeight: 403.39078

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=NC=NC2=C1NC=N2)OC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)O

Isomeric SMILES

C[C@@H](C(=O)NC1=NC=NC2=C1NC=N2)OC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)O

InChI

InChI=1S/C21H17N5O4/c1-12(20(28)26-19-17-18(23-10-22-17)24-11-25-19)30-21(29)15-4-2-13(3-5-15)14-6-8-16(27)9-7-14/h2-12,27H,1H3,(H2,22,23,24,25,26,28)/t12-/m0/s1