(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

C9H14ClN3O5S — CID 165180242

IUPAC(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(Cl)ns1
InChIInChI=1S/C9H14ClN3O5S/c1-17-7-4(11-9-12-8(10)13-19-9)6(16)5(15)3(2-14)18-7/h3-7,14-16H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyIVSJPFLABMPDJX-XUUWZHRGSA-N
MW311.75 g/mol
LogP-0.94
Rot. Bonds4

About (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (PubChem CID 165180242) has the molecular formula C9H14ClN3O5S and a molecular weight of 311.75 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
PubChem CID165180242
Molecular FormulaC9H14ClN3O5S
Molecular Weight311.75 g/mol
Exact Mass311.03
IUPAC Name(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(Cl)ns1
InChIInChI=1S/C9H14ClN3O5S/c1-17-7-4(11-9-12-8(10)13-19-9)6(16)5(15)3(2-14)18-7/h3-7,14-16H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7-/m1/s1
InChIKeyIVSJPFLABMPDJX-XUUWZHRGSA-N
XLogP-0.94
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (CID 165180242) is (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1nc(Cl)ns1.
What is the InChIKey of (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The InChIKey is IVSJPFLABMPDJX-XUUWZHRGSA-N. The full InChI is InChI=1S/C9H14ClN3O5S/c1-17-7-4(11-9-12-8(10)13-19-9)6(16)5(15)3(2-14)18-7/h3-7,14-16H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol has a molecular weight of 311.75 g/mol, XLogP of -0.94, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 165180242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).