[3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanylpurin-9-yl)butyl] dodecanoate

Systemtic Name: [3-[(2-azanyl-3-methyl-butanoyl)oxymethyl]-4-(2-azanylpurin-9-yl)butyl] dodecanoate Openeye Name: [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] dodecanoate CAS Name: dodecanoic acid [3-[(2-amino-3-methyl-1-oxobutoxy)methyl]-4-(2-amino-9-purinyl)butyl] ester IUPAC Name: [3-[(2-amino-3-methylbutanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] dodecanoate Traditional Name: lauric acid [3-[(2-amino-3-methyl-butanoyl)oxymethyl]-4-(2-aminopurin-9-yl)butyl] ester Formula: C27H46N6O4 MolecularWeight: 518.69194

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)OCCC(CN1C=NC2=CN=C(N=C21)N)COC(=O)C(C(C)C)N

Isomeric SMILES

CCCCCCCCCCCC(=O)OCCC(CN1C=NC2=CN=C(N=C21)N)COC(=O)C(C(C)C)N

InChI

InChI=1S/C27H46N6O4/c1-4-5-6-7-8-9-10-11-12-13-23(34)36-15-14-21(18-37-26(35)24(28)20(2)3)17-33-19-31-22-16-30-27(29)32-25(22)33/h16,19-21,24H,4-15,17-18,28H2,1-3H3,(H2,29,30,32)