3-[6-azanyl-9-(phenylmethyl)purin-8-yl]sulfanylpropanoate

Systemtic Name: 3-[6-azanyl-9-(phenylmethyl)purin-8-yl]sulfanylpropanoate Openeye Name: 3-(6-amino-9-benzyl-purin-8-yl)sulfanylpropanoate CAS Name: 3-[[6-amino-9-(phenylmethyl)-8-purinyl]thio]propanoate IUPAC Name: 3-(6-amino-9-benzylpurin-8-yl)sulfanylpropanoate Traditional Name: 3-[(6-amino-9-benzyl-purin-8-yl)thio]propionate Formula: C15H14N5O2S- MolecularWeight: 328.36896

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)N)N=C2SCCC(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)N)N=C2SCCC(=O)[O-]

InChI

InChI=1S/C15H15N5O2S/c16-13-12-14(18-9-17-13)20(8-10-4-2-1-3-5-10)15(19-12)23-7-6-11(21)22/h1-5,9H,6-8H2,(H,21,22)(H2,16,17,18)/p-1