2-[[3-(6-aminopurin-9-yl)-2-oxidanyl-propyl]-butyl-amino]ethyl 2,5-bis(oxidanyl)benzoate

Systemtic Name: 2-[[3-(6-aminopurin-9-yl)-2-oxidanyl-propyl]-butyl-amino]ethyl 2,5-bis(oxidanyl)benzoate Openeye Name: 2-[[3-(6-aminopurin-9-yl)-2-hydroxy-propyl]-butyl-amino]ethyl 2,5-dihydroxybenzoate CAS Name: 2,5-dihydroxybenzoic acid 2-[[3-(6-aminopurin-9-yl)-2-hydroxypropyl]-butylamino]ethyl ester IUPAC Name: 2-[[3-(6-aminopurin-9-yl)-2-hydroxypropyl]-butylamino]ethyl 2,5-dihydroxybenzoate Traditional Name: 2,5-dihydroxybenzoic acid 2-[(3-adenin-9-yl-2-hydroxy-propyl)-butyl-amino]ethyl ester Formula: C21H28N6O5 MolecularWeight: 444.48422

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCOC(=O)C1=C(C=CC(=C1)O)O)CC(CN2C=NC3=C2N=CN=C3N)O

Isomeric SMILES

CCCCN(CCOC(=O)C1=C(C=CC(=C1)O)O)CC(CN2C=NC3=C2N=CN=C3N)O

InChI

InChI=1S/C21H28N6O5/c1-2-3-6-26(7-8-32-21(31)16-9-14(28)4-5-17(16)30)10-15(29)11-27-13-25-18-19(22)23-12-24-20(18)27/h4-5,9,12-13,15,28-30H,2-3,6-8,10-11H2,1H3,(H2,22,23,24)