3-[6-azanyl-9-(phenylmethyl)purin-2-yl]-2-methyl-propanethioate

Systemtic Name: 3-[6-azanyl-9-(phenylmethyl)purin-2-yl]-2-methyl-propanethioate Openeye Name: 3-(6-amino-9-benzyl-purin-2-yl)-2-methyl-propanethioate CAS Name: 3-[6-amino-9-(phenylmethyl)-2-purinyl]-2-methylpropanethioate IUPAC Name: 3-(6-amino-9-benzylpurin-2-yl)-2-methylpropanethioate Traditional Name: 3-(6-amino-9-benzyl-purin-2-yl)-2-methyl-thiopropionate Formula: C16H16N5OS- MolecularWeight: 326.39614

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=NC2=C(C(=N1)N)N=CN2CC3=CC=CC=C3)C(=S)[O-]

Isomeric SMILES

CC(CC1=NC2=C(C(=N1)N)N=CN2CC3=CC=CC=C3)C(=S)[O-]

InChI

InChI=1S/C16H17N5OS/c1-10(16(22)23)7-12-19-14(17)13-15(20-12)21(9-18-13)8-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,22,23)(H2,17,19,20)/p-1