1-[bis(4-fluorophenyl)methyl]-8-(4-oxidanidylpiperazin-4-ium-1-yl)-3-propylsulfanyl-2H-purin-2-ol hydrate

Systemtic Name: 1-[bis(4-fluorophenyl)methyl]-8-(4-oxidanidylpiperazin-4-ium-1-yl)-3-propylsulfanyl-2H-purin-2-ol hydrate Openeye Name: 1-[bis(4-fluorophenyl)methyl]-8-(4-oxidopiperazin-4-ium-1-yl)-3-propylsulfanyl-2H-purin-2-ol hydrate CAS Name: 1-[bis(4-fluorophenyl)methyl]-8-(4-oxido-1-piperazin-4-iumyl)-3-(propylthio)-2H-purin-2-ol hydrate IUPAC Name: 1-[bis(4-fluorophenyl)methyl]-8-(4-oxidopiperazin-4-ium-1-yl)-3-propylsulfanyl-2H-purin-2-ol hydrate Traditional Name: 1-[bis(4-fluorophenyl)methyl]-8-(4-oxidopiperazin-4-ium-1-yl)-3-(propylthio)-2H-purin-2-ol hydrate Formula: C25H30F2N6O3S MolecularWeight: 532.605906

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Descriptors Computed from Structure

Canonical SMILES:

CCCSN1C(N(C=C2C1=NC(=N2)N3CC[NH+](CC3)[O-])C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)O.O

Isomeric SMILES

CCCSN1C(N(C=C2C1=NC(=N2)N3CC[NH+](CC3)[O-])C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)O.O

InChI

InChI=1S/C25H28F2N6O2S.H2O/c1-2-15-36-33-23-21(28-24(29-23)30-11-13-31(35)14-12-30)16-32(25(33)34)22(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18;/h3-10,16,22,25,31,34H,2,11-15H2,1H3;1H2