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

Systemtic Name: [4-(2-azanyl-3-methyl-butanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] (E)-octadec-9-enoate Openeye Name: [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] (E)-octadec-9-enoate CAS Name: (E)-9-octadecenoic 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)-octadec-9-enoate Traditional Name: (E)-octadec-9-enoic acid [4-(2-amino-3-methyl-butanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] ester Formula: C33H56N6O4 MolecularWeight: 600.83554

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C33H56N6O4/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/h11-12,22,25-27,30H,4-10,13-21,23-24,34H2,1-3H3,(H2,35,36,38)/b12-11+