CHEBI:96113 - 1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea

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ChEBI Name 1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea ChEBI ID CHEBI:96113 Stars This entity has been manually annotated by a third party. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C23H33N5O5S Net Charge 0 Average Mass 491.606 Monoisotopic Mass 491.22024 InChI InChI=1S/C23H33N5O5S/c1-5-8-26-23(30)27(4)13-21-16(2)12-28(17(3)14-29)34(31,32)22-7-6-18(9-20(22)33-21)19-10-24-15-25-11-19/h6-7,9-11,15-17,21,29H,5,8,12-14H2,1-4H3,(H,26,30)/t16-,17+,21-/m0/s1 InChIKey NMUQMAVVZJKKCB-FVJLSDCUSA-N SMILES CCCNC(=O)N(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CN=CN=C3)[C@H](C)CO)C ChEBI Ontology Outgoing 1-[[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(5-pyrimidinyl)-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea (CHEBI:96113) is a pyrimidines (CHEBI:39447) Manual Xref Database LSM-7492 LINCS View more database links