[3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanylpurin-9-yl)butyl] docosanoate

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanylpurin-9-yl)butyl] docosanoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] docosanoate CAS Name: docosanoic acid [3-[(2-amino-3-methyl-1-oxobutoxy)methyl]-4-(2-amino-9-purinyl)butyl] ester IUPAC Name: [3-[(2-amino-3-methylbutanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] docosanoate Traditional Name: behenic acid [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] ester Formula: C37H66N6O4 MolecularWeight: 658.95774

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(CN1C=NC2=CN=C(N=C21)N)COC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(CN1C=NC2=CN=C(N=C21)N)COC(=O)C(C(C)C)N

InChI

InChI=1S/C37H66N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(44)46-25-24-31(28-47-36(45)34(38)30(2)3)27-43-29-41-32-26-40-37(39)42-35(32)43/h26,29-31,34H,4-25,27-28,38H2,1-3H3,(H2,39,40,42)