3-[1-[9-(2-azanylethyl)purin-6-yl]imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: 3-[1-[9-(2-azanylethyl)purin-6-yl]imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: 3-[1-[9-(2-aminoethyl)purin-6-yl]imidazol-4-yl]-2-(benzyloxycarbonylamino)propanoic acid CAS Name: 3-[1-[9-(2-aminoethyl)-6-purinyl]-4-imidazolyl]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: 3-[1-[9-(2-aminoethyl)purin-6-yl]imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: 3-[1-[9-(2-aminoethyl)purin-6-yl]imidazol-4-yl]-2-(benzyloxycarbonylamino)propionic acid Formula: C21H22N8O4 MolecularWeight: 450.45058

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NC(CC2=CN(C=N2)C3=NC=NC4=C3N=CN4CCN)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)NC(CC2=CN(C=N2)C3=NC=NC4=C3N=CN4CCN)C(=O)O

InChI

InChI=1S/C21H22N8O4/c22-6-7-28-13-26-17-18(28)23-11-24-19(17)29-9-15(25-12-29)8-16(20(30)31)27-21(32)33-10-14-4-2-1-3-5-14/h1-5,9,11-13,16H,6-8,10,22H2,(H,27,32)(H,30,31)