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

Systemtic Name: [4-(2-azanyl-3-methyl-pentanoyl)oxy-2-[(2-azanylpurin-9-yl)methyl]butyl] (E)-octadec-9-enoate Openeye Name: [4-(2-amino-3-methyl-pentanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] (E)-octadec-9-enoate CAS Name: (E)-9-octadecenoic acid [4-(2-amino-3-methyl-1-oxopentoxy)-2-[(2-amino-9-purinyl)methyl]butyl] ester IUPAC Name: [4-(2-amino-3-methylpentanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] (E)-octadec-9-enoate Traditional Name: (E)-octadec-9-enoic acid [4-(2-amino-3-methyl-pentanoyl)oxy-2-[(2-aminopurin-9-yl)methyl]butyl] ester Formula: C34H58N6O4 MolecularWeight: 614.86212

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C34H58N6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(41)44-25-28(21-22-43-33(42)31(35)27(3)5-2)24-40-26-38-29-23-37-34(36)39-32(29)40/h12-13,23,26-28,31H,4-11,14-22,24-25,35H2,1-3H3,(H2,36,37,39)/b13-12+