3-[6-azanyl-8-(4-nitrophenyl)sulfanyl-purin-9-yl]propyl ethanoate

Systemtic Name: 3-[6-azanyl-8-(4-nitrophenyl)sulfanyl-purin-9-yl]propyl ethanoate Openeye Name: 3-[6-amino-8-(4-nitrophenyl)sulfanyl-purin-9-yl]propyl acetate CAS Name: acetic acid 3-[6-amino-8-[(4-nitrophenyl)thio]-9-purinyl]propyl ester IUPAC Name: 3-[6-amino-8-(4-nitrophenyl)sulfanylpurin-9-yl]propyl acetate Traditional Name: acetic acid 3-[6-amino-8-[(4-nitrophenyl)thio]purin-9-yl]propyl ester Formula: C16H16N6O4S MolecularWeight: 388.40104

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCCCN1C2=C(C(=NC=N2)N)N=C1SC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(=O)OCCCN1C2=C(C(=NC=N2)N)N=C1SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H16N6O4S/c1-10(23)26-8-2-7-21-15-13(14(17)18-9-19-15)20-16(21)27-12-5-3-11(4-6-12)22(24)25/h3-6,9H,2,7-8H2,1H3,(H2,17,18,19)