tert-butyl 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate

Systemtic Name: tert-butyl 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate Openeye Name: tert-butyl 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(benzyloxycarbonylamino)propanoate CAS Name: 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]-9-purinyl]-2-(phenylmethoxycarbonylamino)propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoate Traditional Name: 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(benzyloxycarbonylamino)propionic acid tert-butyl ester Formula: C31H37N9O4 MolecularWeight: 599.68338

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C(CN1C=NC2=C1N=CN=C2NCCCCNC3=NC4=CC=CC=C4N3)NC(=O)OCC5=CC=CC=C5

Isomeric SMILES

CC(C)(C)OC(=O)C(CN1C=NC2=C1N=CN=C2NCCCCNC3=NC4=CC=CC=C4N3)NC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C31H37N9O4/c1-31(2,3)44-28(41)24(39-30(42)43-18-21-11-5-4-6-12-21)17-40-20-36-25-26(34-19-35-27(25)40)32-15-9-10-16-33-29-37-22-13-7-8-14-23(22)38-29/h4-8,11-14,19-20,24H,9-10,15-18H2,1-3H3,(H,39,42)(H,32,34,35)(H2,33,37,38)