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

C9H14F2N2O3S — CID 57379091

IUPAC(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-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)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H14F2N2O3S/c1-9(10,11)6-5(15)4(14)3-7(16-6)17-8(12-2)13-3/h3-7,14-15H,1-2H3,(H,12,13)/t3-,4-,5+,6+,7-/m1/s1
InChIKeyXFOKQEOFQGWAHE-ULQPCXBYSA-N
MW268.29 g/mol
LogP-0.22
Rot. Bonds1

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

(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 57379091) has the molecular formula C9H14F2N2O3S and a molecular weight of 268.29 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-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)-5-(1,1-difluoroethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID57379091
Molecular FormulaC9H14F2N2O3S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-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)(F)F)O[C@@H]2S1
InChIInChI=1S/C9H14F2N2O3S/c1-9(10,11)6-5(15)4(14)3-7(16-6)17-8(12-2)13-3/h3-7,14-15H,1-2H3,(H,12,13)/t3-,4-,5+,6+,7-/m1/s1
InChIKeyXFOKQEOFQGWAHE-ULQPCXBYSA-N
XLogP-0.22
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-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)-5-(1,1-difluoroethyl)-2-(methylamino)-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)-5-(1,1-difluoroethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 57379091) is (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-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)-5-(1,1-difluoroethyl)-2-(methylamino)-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)-5-(1,1-difluoroethyl)-2-(methylamino)-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)(F)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is XFOKQEOFQGWAHE-ULQPCXBYSA-N. The full InChI is InChI=1S/C9H14F2N2O3S/c1-9(10,11)6-5(15)4(14)3-7(16-6)17-8(12-2)13-3/h3-7,14-15H,1-2H3,(H,12,13)/t3-,4-,5+,6+,7-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 268.29 g/mol, XLogP of -0.22, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-(1,1-difluoroethyl)-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 57379091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).