(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C20H34F2N4O6S2 — CID 158947715

About (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 158947715) has the molecular formula C20H34F2N4O6S2 and a molecular weight of 528.64 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-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-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• PubChem CID: 158947715
• Molecular Formula: C20H34F2N4O6S2
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.19
• IUPAC Name: (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
• SMILES: C[C@@H](F)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O.C[C@H](F)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
• InChI: InChI=1S/2C10H17FN2O3S/c2*1-4(11)8-7(15)6(14)5-9(16-8)17-10(12-5)13(2)3/h2*4-9,14-15H,1-3H3/t4-,5+,6+,7-,8+,9+;4-,5-,6-,7+,8-,9-/m01/s1
• InChIKey: JLAKJJDZQIMJTI-XLKOFDSESA-N
• XLogP: -0.35
• TPSA: 130.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-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-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 158947715) is (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-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-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-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-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C[C@@H](F)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O.C[C@H](F)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O.

What is the InChIKey of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?

The InChIKey is JLAKJJDZQIMJTI-XLKOFDSESA-N. The full InChI is InChI=1S/2C10H17FN2O3S/c2*1-4(11)8-7(15)6(14)5-9(16-8)17-10(12-5)13(2)3/h2*4-9,14-15H,1-3H3/t4-,5+,6+,7-,8+,9+;4-,5-,6-,7+,8-,9-/m01/s1.

What are the key properties of (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?

(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 528.64 g/mol, XLogP of -0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1S)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-5-[(1R)-1-fluoroethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 158947715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).