(2S)-3-[6-[5-[bis(azanyl)methylideneamino]pentylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: (2S)-3-[6-[5-[bis(azanyl)methylideneamino]pentylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: (2S)-2-(benzyloxycarbonylamino)-3-[6-(5-guanidinopentylamino)purin-9-yl]propanoic acid CAS Name: (2S)-3-[6-[5-(diaminomethylideneamino)pentylamino]-9-purinyl]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: (2S)-3-[6-[5-(diaminomethylideneamino)pentylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: (2S)-2-(benzyloxycarbonylamino)-3-[6-(5-guanidinopentylamino)purin-9-yl]propionic acid Formula: C22H29N9O4 MolecularWeight: 483.52356

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NC(CN2C=NC3=C2N=CN=C3NCCCCCN=C(N)N)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CN2C=NC3=C2N=CN=C3NCCCCCN=C(N)N)C(=O)O

InChI

InChI=1S/C22H29N9O4/c23-21(24)26-10-6-2-5-9-25-18-17-19(28-13-27-18)31(14-29-17)11-16(20(32)33)30-22(34)35-12-15-7-3-1-4-8-15/h1,3-4,7-8,13-14,16H,2,5-6,9-12H2,(H,30,34)(H,32,33)(H4,23,24,26)(H,25,27,28)/t16-/m0/s1