(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C11H15F3N4O4S — CID 171557717

IUPAC(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILES[H]N=S(C)(=O)[C@H]1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O4S/c1-23(15,21)9-7(8(20)5(19)4-22-9)18-10-16-3-2-6(17-10)11(12,13)14/h2-3,5,7-9,15,19-20H,4H2,1H3,(H,16,17,18)/t5-,7+,8-,9+,23?/m0/s1
InChIKeyRPYSITJBFFYGRJ-XCNLLWNOSA-N
MW356.33 g/mol
LogP0.03
Rot. Bonds3

About (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557717) has the molecular formula C11H15F3N4O4S and a molecular weight of 356.33 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID171557717
Molecular FormulaC11H15F3N4O4S
Molecular Weight356.33 g/mol
Exact Mass356.08
IUPAC Name(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILES[H]N=S(C)(=O)[C@H]1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O4S/c1-23(15,21)9-7(8(20)5(19)4-22-9)18-10-16-3-2-6(17-10)11(12,13)14/h2-3,5,7-9,15,19-20H,4H2,1H3,(H,16,17,18)/t5-,7+,8-,9+,23?/m0/s1
InChIKeyRPYSITJBFFYGRJ-XCNLLWNOSA-N
XLogP0.03
TPSA128.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 171557717) is (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is [H]N=S(C)(=O)[C@H]1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is RPYSITJBFFYGRJ-XCNLLWNOSA-N. The full InChI is InChI=1S/C11H15F3N4O4S/c1-23(15,21)9-7(8(20)5(19)4-22-9)18-10-16-3-2-6(17-10)11(12,13)14/h2-3,5,7-9,15,19-20H,4H2,1H3,(H,16,17,18)/t5-,7+,8-,9+,23?/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 356.33 g/mol, XLogP of 0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).