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

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)butyl] (E)-hexadec-9-enoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-amino-6-oxo-3H-purin-9-yl)butyl] (E)-hexadec-9-enoate CAS Name: (E)-9-hexadecenoic 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)-hexadec-9-enoate Traditional Name: (E)-hexadec-9-enoic acid [3-[(2-amino-6-keto-3H-purin-9-yl)methyl]-4-(2-amino-3-methyl-butanoyl)oxy-butyl] ester Formula: C31H52N6O5 MolecularWeight: 588.78178

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H52N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(38)41-19-18-24(21-42-30(40)26(32)23(2)3)20-37-22-34-27-28(37)35-31(33)36-29(27)39/h9-10,22-24,26H,4-8,11-21,32H2,1-3H3,(H3,33,35,36,39)/b10-9+