6-azanyl-2-(3-isocyanopropylsulfanyl)-9-(phenylmethyl)-7H-purin-8-one

Systemtic Name: 6-azanyl-2-(3-isocyanopropylsulfanyl)-9-(phenylmethyl)-7H-purin-8-one Openeye Name: 6-amino-9-benzyl-2-(3-isocyanopropylsulfanyl)-7H-purin-8-one CAS Name: 6-amino-2-(3-isocyanopropylthio)-9-(phenylmethyl)-7H-purin-8-one IUPAC Name: 6-amino-9-benzyl-2-(3-isocyanopropylsulfanyl)-7H-purin-8-one Traditional Name: 6-amino-9-benzyl-2-(3-isocyanopropylthio)-7H-purin-8-one Formula: C16H16N6OS MolecularWeight: 340.40284

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#[N+]CCCSC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3

Isomeric SMILES

[C-]#[N+]CCCSC1=NC2=C(C(=N1)N)NC(=O)N2CC3=CC=CC=C3

InChI

InChI=1S/C16H16N6OS/c1-18-8-5-9-24-15-20-13(17)12-14(21-15)22(16(23)19-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,(H,19,23)(H2,17,20,21)