[4-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] (E)-icos-11-enoate

Systemtic Name: [4-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] (E)-icos-11-enoate Openeye Name: [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] (E)-icos-11-enoate CAS Name: (E)-11-eicosenoic 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] (E)-icos-11-enoate Traditional Name: (E)-eicos-11-enoic acid [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] ester Formula: C35H60N6O4 MolecularWeight: 628.8887

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCCC(=O)OCC(CCOC(=O)C(C(C)C)N)CN1C=NC2=CN=C(N=C21)N

InChI

InChI=1S/C35H60N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(42)45-26-29(22-23-44-34(43)32(36)28(2)3)25-41-27-39-30-24-38-35(37)40-33(30)41/h11-12,24,27-29,32H,4-10,13-23,25-26,36H2,1-3H3,(H2,37,38,40)/b12-11+