4-[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]butanethioic S-acid

Systemtic Name: 4-[6-azanyl-8-oxidanylidene-9-(phenylmethyl)-7H-purin-2-yl]butanethioic S-acid Openeye Name: 4-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)butanethioic S-acid CAS Name: 4-[6-amino-8-oxo-9-(phenylmethyl)-7H-purin-2-yl]butanethioic S-acid IUPAC Name: 4-(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)butanethioic S-acid Traditional Name: 4-(6-amino-9-benzyl-8-keto-7H-purin-2-yl)thiobutyric acid Formula: C16H17N5O2S MolecularWeight: 343.40348

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)CCCC(=O)S)N)NC2=O

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)CCCC(=O)S)N)NC2=O

InChI

InChI=1S/C16H17N5O2S/c17-14-13-15(19-11(18-14)7-4-8-12(22)24)21(16(23)20-13)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,20,23)(H,22,24)(H2,17,18,19)