3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(benzyloxycarbonylamino)propanoic acid CAS Name: 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]-9-purinyl]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: 3-[6-[4-(1H-benzimidazol-2-ylamino)butylamino]purin-9-yl]-2-(benzyloxycarbonylamino)propionic acid Formula: C27H29N9O4 MolecularWeight: 543.57706

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NC(CN2C=NC3=C2N=CN=C3NCCCCNC4=NC5=CC=CC=C5N4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)NC(CN2C=NC3=C2N=CN=C3NCCCCNC4=NC5=CC=CC=C5N4)C(=O)O

InChI

InChI=1S/C27H29N9O4/c37-25(38)21(35-27(39)40-15-18-8-2-1-3-9-18)14-36-17-32-22-23(30-16-31-24(22)36)28-12-6-7-13-29-26-33-19-10-4-5-11-20(19)34-26/h1-5,8-11,16-17,21H,6-7,12-15H2,(H,35,39)(H,37,38)(H,28,30,31)(H2,29,33,34)