2-[[6-azanyl-9-[2,3-bis(oxidanyl)propyl]purin-8-yl]sulfanylmethyl]-3-phenyl-4aH-quinazolin-3-ium-4-one

Systemtic Name: 2-[[6-azanyl-9-[2,3-bis(oxidanyl)propyl]purin-8-yl]sulfanylmethyl]-3-phenyl-4aH-quinazolin-3-ium-4-one Openeye Name: 2-[[6-amino-9-(2,3-dihydroxypropyl)purin-8-yl]sulfanylmethyl]-3-phenyl-4aH-quinazolin-3-ium-4-one CAS Name: 2-[[[6-amino-9-(2,3-dihydroxypropyl)-8-purinyl]thio]methyl]-3-phenyl-4aH-quinazolin-3-ium-4-one IUPAC Name: 2-[[6-amino-9-(2,3-dihydroxypropyl)purin-8-yl]sulfanylmethyl]-3-phenyl-4aH-quinazolin-3-ium-4-one Traditional Name: 2-[[(6-amino-9-glyceryl-purin-8-yl)thio]methyl]-3-phenyl-4aH-quinazolin-3-ium-4-one Formula: C23H22N7O3S+ MolecularWeight: 476.53088

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[N+]2=C(N=C3C=CC=CC3C2=O)CSC4=NC5=C(N4CC(CO)O)N=CN=C5N

Isomeric SMILES

C1=CC=C(C=C1)[N+]2=C(N=C3C=CC=CC3C2=O)CSC4=NC5=C(N4CC(CO)O)N=CN=C5N

InChI

InChI=1S/C23H22N7O3S/c24-20-19-21(26-13-25-20)29(10-15(32)11-31)23(28-19)34-12-18-27-17-9-5-4-8-16(17)22(33)30(18)14-6-2-1-3-7-14/h1-9,13,15-16,31-32H,10-12H2,(H2,24,25,26)/q+1