9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one dihydrate

Systemtic Name: 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one dihydrate Openeye Name: 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one dihydrate CAS Name: 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one dihydrate IUPAC Name: 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one dihydrate Traditional Name: 9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one dihydrate Formula: C16H20N6O3 MolecularWeight: 344.3684

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CC=C4)N(C=N2)C.O.O

Isomeric SMILES

CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CC=C4)N(C=N2)C.O.O

InChI

InChI=1S/C16H16N6O.2H2O/c1-3-9-21-14-12(20(2)10-17-14)15-19-18-13(22(15)16(21)23)11-7-5-4-6-8-11;;/h4-8,10H,3,9H2,1-2H3;2*1H2