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

Systemtic Name: [4-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] octadecanoate Openeye Name: [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] octadecanoate CAS Name: octadecanoic 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] octadecanoate Traditional Name: stearic acid [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] ester Formula: C33H58N6O4 MolecularWeight: 602.85142

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H58N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)43-24-27(20-21-42-32(41)30(34)26(2)3)23-39-25-37-28-22-36-33(35)38-31(28)39/h22,25-27,30H,4-21,23-24,34H2,1-3H3,(H2,35,36,38)