calcium 8-[3-methoxy-4-(phenylsulfinyl)phenyl]pyrazolo[1,5-a][1,3,5]triazin-4-olate dihydrate

Systemtic Name: calcium 8-[3-methoxy-4-(phenylsulfinyl)phenyl]pyrazolo[1,5-a][1,3,5]triazin-4-olate dihydrate Openeye Name: calcium 8-[4-(benzenesulfinyl)-3-methoxy-phenyl]pyrazolo[1,5-a][1,3,5]triazin-4-olate dihydrate CAS Name: calcium 8-[4-(benzenesulfinyl)-3-methoxyphenyl]-4-pyrazolo[1,5-a][1,3,5]triazinolate dihydrate IUPAC Name: calcium 8-[4-(benzenesulfinyl)-3-methoxyphenyl]pyrazolo[1,5-a][1,3,5]triazin-4-olate dihydrate Traditional Name: calcium 8-[4-(benzenesulfinyl)-3-methoxy-phenyl]pyrazolo[1,5-a][1,3,5]triazin-4-olate dihydrate Formula: C36H30CaN8O8S2 MolecularWeight: 806.8802

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2=C3N=CN=C(N3N=C2)[O-])S(=O)C4=CC=CC=C4.COC1=C(C=CC(=C1)C2=C3N=CN=C(N3N=C2)[O-])S(=O)C4=CC=CC=C4.O.O.[Ca+2]

Isomeric SMILES

COC1=C(C=CC(=C1)C2=C3N=CN=C(N3N=C2)[O-])S(=O)C4=CC=CC=C4.COC1=C(C=CC(=C1)C2=C3N=CN=C(N3N=C2)[O-])S(=O)C4=CC=CC=C4.O.O.[Ca+2]

InChI

InChI=1S/2C18H14N4O3S.Ca.2H2O/c2*1-25-15-9-12(14-10-21-22-17(14)19-11-20-18(22)23)7-8-16(15)26(24)13-5-3-2-4-6-13;;;/h2*2-11H,1H3,(H,19,20,23);;2*1H2/q;;+2;;/p-2