[3-[(2-azanylpurin-9-yl)methyl]-4-hexanoyloxy-butyl] 2-azanyl-3-methyl-pentanoate

Systemtic Name: [3-[(2-azanylpurin-9-yl)methyl]-4-hexanoyloxy-butyl] 2-azanyl-3-methyl-pentanoate Openeye Name: [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxy-butyl] 2-amino-3-methyl-pentanoate CAS Name: 2-amino-3-methylpentanoic acid [3-[(2-amino-9-purinyl)methyl]-4-(1-oxohexoxy)butyl] ester IUPAC Name: [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] 2-amino-3-methylpentanoate Traditional Name: 2-amino-3-methyl-valeric acid [3-[(2-aminopurin-9-yl)methyl]-4-caproyloxy-butyl] ester Formula: C22H36N6O4 MolecularWeight: 448.55904

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H36N6O4/c1-4-6-7-8-18(29)32-13-16(9-10-31-21(30)19(23)15(3)5-2)12-28-14-26-17-11-25-22(24)27-20(17)28/h11,14-16,19H,4-10,12-13,23H2,1-3H3,(H2,24,25,27)