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

C9H14ClN3O4S — CID 163893297

IUPAC(2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@@H](CNc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14ClN3O4S/c10-8-12-9(18-13-8)11-1-4-3-17-5(2-14)7(16)6(4)15/h4-7,14-16H,1-3H2,(H,11,12,13)/t4-,5-,6-,7+/m1/s1
InChIKeyQDKYOFAXJDVNSB-GBNDHIKLSA-N
MW295.75 g/mol
LogP-0.67
Rot. Bonds4

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

(2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 163893297) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID163893297
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC Name(2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@@H](CNc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H14ClN3O4S/c10-8-12-9(18-13-8)11-1-4-3-17-5(2-14)7(16)6(4)15/h4-7,14-16H,1-3H2,(H,11,12,13)/t4-,5-,6-,7+/m1/s1
InChIKeyQDKYOFAXJDVNSB-GBNDHIKLSA-N
XLogP-0.67
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180123
(2R,3R,4R,5S)-5-[(3-amino-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180252
(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166681882
(2R,3R,4R,5S)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-[3-(2-cyclobutylethyl)cyclopentyl]oxane-3,4-diol
CID 166975369
5-[(3-Chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975674
(2R,3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 167221600
(2S,3R,4R)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167222144
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-methoxy-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 167408544
(2R,3R,4R,5S)-2-(azidomethyl)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-methyloxane-3,4-diol
CID 169660527
(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]oxane-3,4-diol
CID 171611936
2-[[(3-Chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 175781962

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 163893297) is (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1OC[C@@H](CNc2nc(Cl)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is QDKYOFAXJDVNSB-GBNDHIKLSA-N. The full InChI is InChI=1S/C9H14ClN3O4S/c10-8-12-9(18-13-8)11-1-4-3-17-5(2-14)7(16)6(4)15/h4-7,14-16H,1-3H2,(H,11,12,13)/t4-,5-,6-,7+/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 295.75 g/mol, XLogP of -0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-[[(3-chloro-1,2,4-thiadiazol-5-yl)amino]methyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 163893297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).