9-(3-oxidanylpropyl)-6-[(4-thiophen-3-ylphenyl)methylamino]purine-2-carbonitrile

Systemtic Name: 9-(3-oxidanylpropyl)-6-[(4-thiophen-3-ylphenyl)methylamino]purine-2-carbonitrile Openeye Name: 9-(3-hydroxypropyl)-6-[[4-(3-thienyl)phenyl]methylamino]purine-2-carbonitrile CAS Name: 9-(3-hydroxypropyl)-6-[[4-(3-thiophenyl)phenyl]methylamino]-2-purinecarbonitrile IUPAC Name: 9-(3-hydroxypropyl)-6-[(4-thiophen-3-ylphenyl)methylamino]purine-2-carbonitrile Traditional Name: 9-(3-hydroxypropyl)-6-[[4-(3-thienyl)benzyl]amino]purine-2-carbonitrile Formula: C20H18N6OS MolecularWeight: 390.46152

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CNC2=NC(=NC3=C2N=CN3CCCO)C#N)C4=CSC=C4

Isomeric SMILES

C1=CC(=CC=C1CNC2=NC(=NC3=C2N=CN3CCCO)C#N)C4=CSC=C4

InChI

InChI=1S/C20H18N6OS/c21-10-17-24-19(18-20(25-17)26(13-23-18)7-1-8-27)22-11-14-2-4-15(5-3-14)16-6-9-28-12-16/h2-6,9,12-13,27H,1,7-8,11H2,(H,22,24,25)