(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C9H13F3N2O4S — CID 57380062

IUPAC(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H13F3N2O4S/c1-13-8-14-2-3(15)4(16)5(18-7(2)19-8)6(17)9(10,11)12/h2-7,15-17H,1H3,(H,13,14)/t2-,3-,4+,5+,6?,7-/m1/s1
InChIKeyLTRYFIQEOFIFTG-JPJJNFHFSA-N
MW302.27 g/mol
LogP-0.95
Rot. Bonds1

About (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 57380062) has the molecular formula C9H13F3N2O4S and a molecular weight of 302.27 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID57380062
Molecular FormulaC9H13F3N2O4S
Molecular Weight302.27 g/mol
Exact Mass302.05
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H13F3N2O4S/c1-13-8-14-2-3(15)4(16)5(18-7(2)19-8)6(17)9(10,11)12/h2-7,15-17H,1H3,(H,13,14)/t2-,3-,4+,5+,6?,7-/m1/s1
InChIKeyLTRYFIQEOFIFTG-JPJJNFHFSA-N
XLogP-0.95
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 57380062) is (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is LTRYFIQEOFIFTG-JPJJNFHFSA-N. The full InChI is InChI=1S/C9H13F3N2O4S/c1-13-8-14-2-3(15)4(16)5(18-7(2)19-8)6(17)9(10,11)12/h2-7,15-17H,1H3,(H,13,14)/t2-,3-,4+,5+,6?,7-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 302.27 g/mol, XLogP of -0.95, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-(2,2,2-trifluoro-1-hydroxyethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 57380062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).