1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(phenylmethyl)purin-2-yl]piperazin-1-yl]-2-methoxy-ethanone

Systemtic Name: 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(phenylmethyl)purin-2-yl]piperazin-1-yl]-2-methoxy-ethanone Openeye Name: 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-benzyl-purin-2-yl]piperazin-1-yl]-2-methoxy-ethanone CAS Name: 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(phenylmethyl)-2-purinyl]-1-piperazinyl]-2-methoxyethanone IUPAC Name: 1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-benzylpurin-2-yl]piperazin-1-yl]-2-methoxyethanone Traditional Name: 1-[4-[9-benzyl-6-(piperonylamino)purin-2-yl]piperazino]-2-methoxy-ethanone Formula: C27H29N7O4 MolecularWeight: 515.56366

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Descriptors Computed from Structure

Canonical SMILES:

COCC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=CC=C6

Isomeric SMILES

COCC(=O)N1CCN(CC1)C2=NC3=C(C(=N2)NCC4=CC5=C(C=C4)OCO5)N=CN3CC6=CC=CC=C6

InChI

InChI=1S/C27H29N7O4/c1-36-16-23(35)32-9-11-33(12-10-32)27-30-25(28-14-20-7-8-21-22(13-20)38-18-37-21)24-26(31-27)34(17-29-24)15-19-5-3-2-4-6-19/h2-8,13,17H,9-12,14-16,18H2,1H3,(H,28,30,31)