[3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] (E)-octadec-9-enoate

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] (E)-octadec-9-enoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] (E)-octadec-9-enoate CAS Name: (E)-9-octadecenoic acid [3-[(2-amino-3-methyl-1-oxobutoxy)methyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] ester IUPAC Name: [3-[(2-amino-3-methylbutanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] (E)-octadec-9-enoate Traditional Name: (E)-octadec-9-enoic acid [3-[(2-amino-6-keto-3H-purin-9-yl)methyl]-4-(2-amino-3-methyl-butanoyl)oxy-butyl] ester Formula: C33H56N6O5 MolecularWeight: 616.83494

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCCC(CN1C=NC2=C1NC(=NC2=O)N)COC(=O)C(C(C)C)N

InChI

InChI=1S/C33H56N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)43-21-20-26(23-44-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h11-12,24-26,28H,4-10,13-23,34H2,1-3H3,(H3,35,37,38,41)/b12-11+