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

C13H19F3N4O4S — CID 171558063

IUPAC(3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCCN=S(C)(=O)C1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O4S/c1-3-18-25(2,23)11-9(10(22)7(21)6-24-11)20-12-17-5-4-8(19-12)13(14,15)16/h4-5,7,9-11,21-22H,3,6H2,1-2H3,(H,17,19,20)/t7-,9+,10-,11?,25?/m0/s1
InChIKeyVXBSXEDEWNHDPV-PAPUAYCESA-N
MW384.38 g/mol
LogP0.47
Rot. Bonds4

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

(3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558063) has the molecular formula C13H19F3N4O4S and a molecular weight of 384.38 g/mol. Its IUPAC name is (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID171558063
Molecular FormulaC13H19F3N4O4S
Molecular Weight384.38 g/mol
Exact Mass384.11
IUPAC Name(3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESCCN=S(C)(=O)C1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C13H19F3N4O4S/c1-3-18-25(2,23)11-9(10(22)7(21)6-24-11)20-12-17-5-4-8(19-12)13(14,15)16/h4-5,7,9-11,21-22H,3,6H2,1-2H3,(H,17,19,20)/t7-,9+,10-,11?,25?/m0/s1
InChIKeyVXBSXEDEWNHDPV-PAPUAYCESA-N
XLogP0.47
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180198
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166682093
(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221448
(2R,3R,4R,5S)-2-(azidomethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221605
(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221610
(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221999
(2R,3R,4R,5S)-2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167222169
(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408629
(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408672

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 171558063) is (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is CCN=S(C)(=O)C1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VXBSXEDEWNHDPV-PAPUAYCESA-N. The full InChI is InChI=1S/C13H19F3N4O4S/c1-3-18-25(2,23)11-9(10(22)7(21)6-24-11)20-12-17-5-4-8(19-12)13(14,15)16/h4-5,7,9-11,21-22H,3,6H2,1-2H3,(H,17,19,20)/t7-,9+,10-,11?,25?/m0/s1.
What are the key properties of (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 384.38 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).