[(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate

C15H19F3N4O6S — CID 171556993

IUPAC[(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
SMILES[H]N=S(C)(=O)[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4O6S/c1-7(23)27-9-6-26-13(29(3,19)25)11(12(9)28-8(2)24)22-14-20-5-4-10(21-14)15(16,17)18/h4-5,9,11-13,19H,6H2,1-3H3,(H,20,21,22)/t9-,11+,12-,13+,29?/m0/s1
InChIKeyURGHIPOLKBMSJU-CBMCAYEUSA-N
MW440.40 g/mol
LogP1.17
Rot. Bonds5

About [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate

[(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate (PubChem CID 171556993) has the molecular formula C15H19F3N4O6S and a molecular weight of 440.40 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
PubChem CID171556993
Molecular FormulaC15H19F3N4O6S
Molecular Weight440.40 g/mol
Exact Mass440.10
IUPAC Name[(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
SMILES[H]N=S(C)(=O)[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4O6S/c1-7(23)27-9-6-26-13(29(3,19)25)11(12(9)28-8(2)24)22-14-20-5-4-10(21-14)15(16,17)18/h4-5,9,11-13,19H,6H2,1-3H3,(H,20,21,22)/t9-,11+,12-,13+,29?/m0/s1
InChIKeyURGHIPOLKBMSJU-CBMCAYEUSA-N
XLogP1.17
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 171556752
N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 171556967
[(3S,4R,5S)-4-acetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
CID 171557123
(3S,4R,5R,6R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 171557717
(3S,4R,5R)-6-(N-ethyl-S-methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 171558063
[(3S,4R,5R,6R)-4,6-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate
CID 171558532
N-[(3aS,6R,7R,7aR)-2,2-dimethyl-6-methylsulfinyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 171558782
2-[2-(2-azidoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]-methyl-oxo-lambda6-sulfanylidene]acetamide
CID 178510341
N-[[(3aS,6R,7R,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-methyl-oxo-lambda6-sulfanylidene]-2-[2-(2-azidoethoxy)ethoxy]acetamide
CID 178510420
(3R,4R,5R)-6-(methylsulfonimidoyl)-2-propan-2-yl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 178510436
(3S,4R,5R)-6-(S-methyl-N-propan-2-ylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 178510441
(3S,4R,5R,6R)-6-methylsulfanyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 178510458

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate (CID 171556993) is [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate is [H]N=S(C)(=O)[C@H]1OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
The InChIKey is URGHIPOLKBMSJU-CBMCAYEUSA-N. The full InChI is InChI=1S/C15H19F3N4O6S/c1-7(23)27-9-6-26-13(29(3,19)25)11(12(9)28-8(2)24)22-14-20-5-4-10(21-14)15(16,17)18/h4-5,9,11-13,19H,6H2,1-3H3,(H,20,21,22)/t9-,11+,12-,13+,29?/m0/s1.
What are the key properties of [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate?
[(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate has a molecular weight of 440.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-4-acetyloxy-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-3-yl] acetate is sourced from PubChem (CID 171556993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).