[3-[bis(azanyl)methylidenecarbamoyl]-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]methyl N-[(3S,3aR,6R,6aS)-6-sulfooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamate

Systemtic Name: [3-[bis(azanyl)methylidenecarbamoyl]-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]methyl N-[(3S,3aR,6R,6aS)-6-sulfooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamate Openeye Name: [3-(diaminomethylenecarbamoyl)-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]methyl N-[(3S,3aR,6R,6aS)-6-sulfooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamate CAS Name: N-[(3S,3aR,6R,6aS)-6-sulfooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamic acid [3-[(diaminomethylideneamino)-oxomethyl]-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]methyl ester IUPAC Name: [3-(diaminomethylidenecarbamoyl)-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]methyl N-[(3S,3aR,6R,6aS)-6-sulfooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamate Traditional Name: N-[(3S,3aR,6R,6aS)-6-sulfoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamic acid [3-(diaminomethylenecarbamoyl)-2-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]methyl ester Formula: C21H29N5O9S MolecularWeight: 527.54806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(CCCCC2COC(=O)NC3COC4C3OCC4OS(=O)(=O)O)C=C1C(=O)N=C(N)N

Isomeric SMILES

CC1=NC2=C(CCCCC2COC(=O)N[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OS(=O)(=O)O)C=C1C(=O)N=C(N)N

InChI

InChI=1S/C21H29N5O9S/c1-10-13(19(27)26-20(22)23)6-11-4-2-3-5-12(16(11)24-10)7-34-21(28)25-14-8-32-18-15(9-33-17(14)18)35-36(29,30)31/h6,12,14-15,17-18H,2-5,7-9H2,1H3,(H,25,28)(H,29,30,31)(H4,22,23,26,27)/t12?,14-,15+,17+,18+/m0/s1