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

C10H15F3N2O4S — CID 69280776

IUPAC(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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@@](C)(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C10H15F3N2O4S/c1-9(18,10(11,12)13)6-5(17)4(16)3-7(19-6)20-8(14-2)15-3/h3-7,16-18H,1-2H3,(H,14,15)/t3-,4-,5+,6+,7-,9-/m1/s1
InChIKeyQDONPHCMDOAVKT-CWMRZOBSSA-N
MW316.30 g/mol
LogP-0.56
Rot. Bonds1

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

(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69280776) has the molecular formula C10H15F3N2O4S and a molecular weight of 316.30 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69280776
Molecular FormulaC10H15F3N2O4S
Molecular Weight316.30 g/mol
Exact Mass316.07
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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@@](C)(O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C10H15F3N2O4S/c1-9(18,10(11,12)13)6-5(17)4(16)3-7(19-6)20-8(14-2)15-3/h3-7,16-18H,1-2H3,(H,14,15)/t3-,4-,5+,6+,7-,9-/m1/s1
InChIKeyQDONPHCMDOAVKT-CWMRZOBSSA-N
XLogP-0.56
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69280776) is (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-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@@](C)(O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is QDONPHCMDOAVKT-CWMRZOBSSA-N. The full InChI is InChI=1S/C10H15F3N2O4S/c1-9(18,10(11,12)13)6-5(17)4(16)3-7(19-6)20-8(14-2)15-3/h3-7,16-18H,1-2H3,(H,14,15)/t3-,4-,5+,6+,7-,9-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-2-(methylamino)-5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 316.30 g/mol, XLogP of -0.56, 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-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69280776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).