[3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] docosanoate

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] docosanoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] docosanoate CAS Name: docosanoic acid [3-[(2-amino-3-methyl-1-oxobutoxy)methyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] ester IUPAC Name: [3-[(2-amino-3-methylbutanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] docosanoate Traditional Name: behenic acid [3-[(2-amino-6-keto-3H-purin-9-yl)methyl]-4-(2-amino-3-methyl-butanoyl)oxy-butyl] ester Formula: C37H66N6O5 MolecularWeight: 674.95714

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

InChI

InChI=1S/C37H66N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(44)47-25-24-30(27-48-36(46)32(38)29(2)3)26-43-28-40-33-34(43)41-37(39)42-35(33)45/h28-30,32H,4-27,38H2,1-3H3,(H3,39,41,42,45)