[(3aR,4S,5S,7aS)-7-bromanyl-2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate

Systemtic Name: [(3aR,4S,5S,7aS)-7-bromanyl-2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Openeye Name: [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate CAS Name: sulfuric acid [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-[(4-methyl-2-pyrimidinyl)thio]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester IUPAC Name: [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-(4-methylpyrimidin-2-yl)sulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Traditional Name: sulfuric acid [(3aR,4S,5S,7aS)-7-bromo-2,2-dimethyl-5-[(4-methylpyrimidin-2-yl)thio]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester Formula: C14H17BrN2O6S2 MolecularWeight: 453.32858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SC2C=C(C3C(C2OS(=O)(=O)O)OC(O3)(C)C)Br

Isomeric SMILES

CC1=NC(=NC=C1)S[C@H]2C=C([C@@H]3[C@H]([C@@H]2OS(=O)(=O)O)OC(O3)(C)C)Br

InChI

InChI=1S/C14H17BrN2O6S2/c1-7-4-5-16-13(17-7)24-9-6-8(15)10-12(22-14(2,3)21-10)11(9)23-25(18,19)20/h4-6,9-12H,1-3H3,(H,18,19,20)/t9-,10+,11+,12+/m0/s1