ethyl 3-[[(2R,3S)-3,4-bis(oxidanyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

Systemtic Name: ethyl 3-[[(2R,3S)-3,4-bis(oxidanyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate Openeye Name: ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(tetrahydrofuran-3-ylamino)purin-9-yl]tetrahydrofuran-2-yl]methoxycarbothioylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate CAS Name: 3-[[[(2R,3S)-3,4-dihydroxy-5-[6-(3-oxolanylamino)-9-purinyl]-2-oxolanyl]methoxy-sulfanylidenemethyl]amino]-2-bicyclo[2.2.1]hept-5-enecarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylate Traditional Name: 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(tetrahydrofuran-3-ylamino)purin-9-yl]tetrahydrofuran-2-yl]methoxycarbothioylamino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid ethyl ester Formula: C25H32N6O7S MolecularWeight: 560.62258

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C2CC(C1NC(=S)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5NC6CCOC6)O)O)C=C2

Isomeric SMILES

CCOC(=O)C1C2CC(C1NC(=S)OC[C@@H]3[C@H](C(C(O3)N4C=NC5=C4N=CN=C5NC6CCOC6)O)O)C=C2

InChI

InChI=1S/C25H32N6O7S/c1-2-36-24(34)16-12-3-4-13(7-12)17(16)30-25(39)37-9-15-19(32)20(33)23(38-15)31-11-28-18-21(26-10-27-22(18)31)29-14-5-6-35-8-14/h3-4,10-17,19-20,23,32-33H,2,5-9H2,1H3,(H,30,39)(H,26,27,29)/t12?,13?,14?,15-,16?,17?,19-,20?,23?/m1/s1