[4-(2-adamantylcarbonyloxy)-3-(6-oxidanylidene-3H-purin-9-yl)butyl] adamantane-2-carboxylate

Systemtic Name: [4-(2-adamantylcarbonyloxy)-3-(6-oxidanylidene-3H-purin-9-yl)butyl] adamantane-2-carboxylate Openeye Name: [4-(adamantane-2-carbonyloxy)-3-(6-oxo-3H-purin-9-yl)butyl] adamantane-2-carboxylate CAS Name: 2-adamantanecarboxylic acid [4-[2-adamantyl(oxo)methoxy]-3-(6-oxo-3H-purin-9-yl)butyl] ester IUPAC Name: [4-(adamantane-2-carbonyloxy)-3-(6-oxo-3H-purin-9-yl)butyl] adamantane-2-carboxylate Traditional Name: adamantane-2-carboxylic acid [4-(adamantane-2-carbonyloxy)-3-(6-keto-3H-purin-9-yl)butyl] ester Formula: C31H40N4O5 MolecularWeight: 548.6731

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)C3C(=O)OCCC(COC(=O)C4C5CC6CC(C5)CC4C6)N7C=NC8=C7NC=NC8=O

Isomeric SMILES

C1C2CC3CC1CC(C2)C3C(=O)OCCC(COC(=O)C4C5CC6CC(C5)CC4C6)N7C=NC8=C7NC=NC8=O

InChI

InChI=1S/C31H40N4O5/c36-29-27-28(32-14-33-29)35(15-34-27)24(13-40-31(38)26-22-9-18-4-19(11-22)12-23(26)10-18)1-2-39-30(37)25-20-5-16-3-17(7-20)8-21(25)6-16/h14-26H,1-13H2,(H,32,33,36)