[2-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] (E)-docos-13-enoate

Systemtic Name: [2-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] (E)-docos-13-enoate Openeye Name: [2-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] (E)-docos-13-enoate CAS Name: (E)-13-docosenoic acid [2-(2-amino-3-methyl-1-oxobutoxy)-2-[(2-amino-9-purinyl)methyl]butyl] ester IUPAC Name: [2-(2-amino-3-methylbutanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] (E)-docos-13-enoate Traditional Name: (E)-docos-13-enoic acid [2-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] ester Formula: C37H64N6O4 MolecularWeight: 656.94186

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CC)(CN1C=NC2=CN=C(N=C21)N)OC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OCC(CC)(CN1C=NC2=CN=C(N=C21)N)OC(=O)C(C(C)C)N

InChI

InChI=1S/C37H64N6O4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32(44)46-28-37(6-2,47-35(45)33(38)30(3)4)27-43-29-41-31-26-40-36(39)42-34(31)43/h13-14,26,29-30,33H,5-12,15-25,27-28,38H2,1-4H3,(H2,39,40,42)/b14-13+