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

C11H17F3N2O4S — CID 69081720

IUPAC(3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C11H17F3N2O4S/c1-3-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19)11(12,13)14/h4-9,17-19H,3H2,1-2H3/t4-,5-,6+,7+,8-,9-/m1/s1
InChIKeyZWOKYUBSBOSDPY-NTXXKDEISA-N
MW330.33 g/mol
LogP-0.22
Rot. Bonds2

About (3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-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-[ethyl(methyl)amino]-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69081720) has the molecular formula C11H17F3N2O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-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-[ethyl(methyl)amino]-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69081720
Molecular FormulaC11H17F3N2O4S
Molecular Weight330.33 g/mol
Exact Mass330.09
IUPAC Name(3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1
InChIInChI=1S/C11H17F3N2O4S/c1-3-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19)11(12,13)14/h4-9,17-19H,3H2,1-2H3/t4-,5-,6+,7+,8-,9-/m1/s1
InChIKeyZWOKYUBSBOSDPY-NTXXKDEISA-N
XLogP-0.22
TPSA85.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-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-[ethyl(methyl)amino]-5-[(1R)-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-[ethyl(methyl)amino]-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69081720) is (3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-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-[ethyl(methyl)amino]-5-[(1R)-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-[ethyl(methyl)amino]-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-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 ZWOKYUBSBOSDPY-NTXXKDEISA-N. The full InChI is InChI=1S/C11H17F3N2O4S/c1-3-16(2)10-15-4-5(17)6(18)7(20-9(4)21-10)8(19)11(12,13)14/h4-9,17-19H,3H2,1-2H3/t4-,5-,6+,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-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-[ethyl(methyl)amino]-5-[(1R)-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 330.33 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-[ethyl(methyl)amino]-5-[(1R)-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 69081720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).