phenyl 1-chloranyl-8-methoxy-5-methyl-6-oxidanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate

Systemtic Name: phenyl 1-chloranyl-8-methoxy-5-methyl-6-oxidanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-6-hydroxy-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-6-hydroxy-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-hydroxy-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-6-hydroxy-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C20H17ClN4O5S MolecularWeight: 460.89078

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)OC)O

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)OC)O

InChI

InChI=1S/C20H17ClN4O5S/c1-25-18-12(8-14(29-2)10-15(18)26)9-16(24-17-19(21)22-11-23-20(17)25)31(27,28)30-13-6-4-3-5-7-13/h3-8,10-11,26H,9H2,1-2H3