2-chloranyl-6-(2,5-dimethoxyphenyl)sulfanyl-7H-purine hydrate

Systemtic Name: 2-chloranyl-6-(2,5-dimethoxyphenyl)sulfanyl-7H-purine hydrate Openeye Name: 2-chloro-6-(2,5-dimethoxyphenyl)sulfanyl-7H-purine hydrate CAS Name: 2-chloro-6-[(2,5-dimethoxyphenyl)thio]-7H-purine hydrate IUPAC Name: 2-chloro-6-(2,5-dimethoxyphenyl)sulfanyl-7H-purine hydrate Traditional Name: 2-chloro-6-[(2,5-dimethoxyphenyl)thio]-7H-purine hydrate Formula: C13H13ClN4O3S MolecularWeight: 340.78532

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1)OC)SC2=NC(=NC3=C2NC=N3)Cl.O

Isomeric SMILES

COC1=CC(=C(C=C1)OC)SC2=NC(=NC3=C2NC=N3)Cl.O

InChI

InChI=1S/C13H11ClN4O2S.H2O/c1-19-7-3-4-8(20-2)9(5-7)21-12-10-11(16-6-15-10)17-13(14)18-12;/h3-6H,1-2H3,(H,15,16,17,18);1H2