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

Systemtic Name: [4-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanyl-6-oxidanylidene-3H-purin-9-yl)methyl]butyl] hexadecanoate Openeye Name: [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-amino-6-oxo-3H-purin-9-yl)methyl]butyl] hexadecanoate CAS Name: hexadecanoic acid [4-(2-amino-3-methyl-1-oxobutoxy)-2-[(2-amino-6-oxo-3H-purin-9-yl)methyl]butyl] ester IUPAC Name: [4-(2-amino-3-methylbutanoyl)oxy-2-[(2-amino-6-oxo-3H-purin-9-yl)methyl]butyl] hexadecanoate Traditional Name: palmitic acid [2-[(2-amino-6-keto-3H-purin-9-yl)methyl]-4-(2-amino-3-methyl-butanoyl)oxy-butyl] ester Formula: C31H54N6O5 MolecularWeight: 590.79766

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)C)N)CN1C=NC2=C1NC(=NC2=O)N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)C)N)CN1C=NC2=C1NC(=NC2=O)N

InChI

InChI=1S/C31H54N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(38)42-21-24(18-19-41-30(40)26(32)23(2)3)20-37-22-34-27-28(37)35-31(33)36-29(27)39/h22-24,26H,4-21,32H2,1-3H3,(H3,33,35,36,39)