[4-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] hexadecanoate

Systemtic Name: [4-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] hexadecanoate Openeye Name: [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadecanoate CAS Name: hexadecanoic acid [4-(2-amino-3-methyl-1-oxobutoxy)-2-[(2-amino-9-purinyl)methyl]butyl] ester IUPAC Name: [4-(2-amino-3-methylbutanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadecanoate Traditional Name: palmitic acid [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] ester Formula: C31H54N6O4 MolecularWeight: 574.79826

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)C)N)CN1C=NC2=CN=C(N=C21)N

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)C)N)CN1C=NC2=CN=C(N=C21)N

InChI

InChI=1S/C31H54N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)41-22-25(18-19-40-30(39)28(32)24(2)3)21-37-23-35-26-20-34-31(33)36-29(26)37/h20,23-25,28H,4-19,21-22,32H2,1-3H3,(H2,33,34,36)