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

C10H15F3N2O5S — CID 69086195

IUPAC(3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCCNC1=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/C10H15F3N2O5S/c11-10(12,13)7(19)6-5(18)4(17)3-8(20-6)21-9(15-3)14-1-2-16/h3-8,16-19H,1-2H2,(H,14,15)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyXWPUQAWRNOKXIS-YQOPPWPCSA-N
MW332.30 g/mol
LogP-1.59
Rot. Bonds3

About (3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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 69086195) has the molecular formula C10H15F3N2O5S and a molecular weight of 332.30 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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 CID69086195
Molecular FormulaC10H15F3N2O5S
Molecular Weight332.30 g/mol
Exact Mass332.07
IUPAC Name(3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-5-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESOCCNC1=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/C10H15F3N2O5S/c11-10(12,13)7(19)6-5(18)4(17)3-8(20-6)21-9(15-3)14-1-2-16/h3-8,16-19H,1-2H2,(H,14,15)/t3-,4-,5+,6+,7-,8-/m1/s1
InChIKeyXWPUQAWRNOKXIS-YQOPPWPCSA-N
XLogP-1.59
TPSA114.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 5-1.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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 69086195) is (3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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 OCCNC1=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-(2-hydroxyethylamino)-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 XWPUQAWRNOKXIS-YQOPPWPCSA-N. The full InChI is InChI=1S/C10H15F3N2O5S/c11-10(12,13)7(19)6-5(18)4(17)3-8(20-6)21-9(15-3)14-1-2-16/h3-8,16-19H,1-2H2,(H,14,15)/t3-,4-,5+,6+,7-,8-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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 332.30 g/mol, XLogP of -1.59, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-2-(2-hydroxyethylamino)-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 69086195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).