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

C16H16F3N3O3S — CID 171556968

IUPAC(3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@@H](c2ccc(S)cc2)OC[C@@H]1O
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)11-5-20-6-12(21-11)22-13-14(24)10(23)7-25-15(13)8-1-3-9(26)4-2-8/h1-6,10,13-15,23-24,26H,7H2,(H,21,22)/t10-,13+,14-,15+/m0/s1
InChIKeyGXVPUTQFLQLGCY-OADPDTJPSA-N
MW387.38 g/mol
LogP2.06
Rot. Bonds3

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

(3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556968) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556968
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name(3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@@H](c2ccc(S)cc2)OC[C@@H]1O
InChIInChI=1S/C16H16F3N3O3S/c17-16(18,19)11-5-20-6-12(21-11)22-13-14(24)10(23)7-25-15(13)8-1-3-9(26)4-2-8/h1-6,10,13-15,23-24,26H,7H2,(H,21,22)/t10-,13+,14-,15+/m0/s1
InChIKeyGXVPUTQFLQLGCY-OADPDTJPSA-N
XLogP2.06
TPSA87.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 167221983
[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 170982712
(2R,3R,4R,5S)-2-benzyl-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982733
(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982743
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
CID 171556583
(2R,3R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-3-ol
CID 171556816
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556893
(3S,4R,5R,6R)-6-benzyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556903
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]propanoic acid
CID 171556974
benzyl (3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 171557182
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-phenylethenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557278
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557594

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556968) is (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@@H](c2ccc(S)cc2)OC[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is GXVPUTQFLQLGCY-OADPDTJPSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c17-16(18,19)11-5-20-6-12(21-11)22-13-14(24)10(23)7-25-15(13)8-1-3-9(26)4-2-8/h1-6,10,13-15,23-24,26H,7H2,(H,21,22)/t10-,13+,14-,15+/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 387.38 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-(4-sulfanylphenyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).