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

Systemtic Name: [(3aR,4R,5S,7aS)-7-bromanyl-2,2-dimethyl-5-[(4-methylpyrimidin-2-yl)amino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Openeye Name: [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-[(4-methylpyrimidin-2-yl)amino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate CAS Name: sulfuric acid [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-[(4-methyl-2-pyrimidinyl)amino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester IUPAC Name: [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-[(4-methylpyrimidin-2-yl)amino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] hydrogen sulfate Traditional Name: sulfuric acid [(3aR,4R,5S,7aS)-7-bromo-2,2-dimethyl-5-[(4-methylpyrimidin-2-yl)amino]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] ester Formula: C14H18BrN3O6S MolecularWeight: 436.27822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)NC2C=C(C3C(C2OS(=O)(=O)O)OC(O3)(C)C)Br

Isomeric SMILES

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

InChI

InChI=1S/C14H18BrN3O6S/c1-7-4-5-16-13(17-7)18-9-6-8(15)10-12(23-14(2,3)22-10)11(9)24-25(19,20)21/h4-6,9-12H,1-3H3,(H,16,17,18)(H,19,20,21)/t9-,10+,11+,12+/m0/s1