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

C8H11F3N2O4S — CID 69093628

IUPAC(3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESNC1=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/C8H11F3N2O4S/c9-8(10,11)5(16)4-3(15)2(14)1-6(17-4)18-7(12)13-1/h1-6,14-16H,(H2,12,13)/t1-,2-,3-,4+,5+,6-/m1/s1
InChIKeyCNHIOGICRVFMSX-WZWPATEWSA-N
MW288.25 g/mol
LogP-1.21
Rot. Bonds1

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

(3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69093628) has the molecular formula C8H11F3N2O4S and a molecular weight of 288.25 g/mol. Its IUPAC name is (3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-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,6R,7R,7aR)-2-amino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69093628
Molecular FormulaC8H11F3N2O4S
Molecular Weight288.25 g/mol
Exact Mass288.04
IUPAC Name(3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESNC1=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/C8H11F3N2O4S/c9-8(10,11)5(16)4-3(15)2(14)1-6(17-4)18-7(12)13-1/h1-6,14-16H,(H2,12,13)/t1-,2-,3-,4+,5+,6-/m1/s1
InChIKeyCNHIOGICRVFMSX-WZWPATEWSA-N
XLogP-1.21
TPSA108.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-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,6R,7R,7aR)-2-amino-5-[(1S)-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,6R,7R,7aR)-2-amino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69093628) is (3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-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,6R,7R,7aR)-2-amino-5-[(1S)-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,6R,7R,7aR)-2-amino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is NC1=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,6R,7R,7aR)-2-amino-5-[(1S)-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 CNHIOGICRVFMSX-WZWPATEWSA-N. The full InChI is InChI=1S/C8H11F3N2O4S/c9-8(10,11)5(16)4-3(15)2(14)1-6(17-4)18-7(12)13-1/h1-6,14-16H,(H2,12,13)/t1-,2-,3-,4+,5+,6-/m1/s1.
What are the key properties of (3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-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 288.25 g/mol, XLogP of -1.21, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,7R,7aR)-2-amino-5-[(1S)-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 69093628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).