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

C8H12BrN3O4S — CID 167408511

IUPAC(2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(Br)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12BrN3O4S/c9-7-11-8(17-12-7)10-3-2-16-4(1-13)6(15)5(3)14/h3-6,13-15H,1-2H2,(H,10,11,12)/t3-,4+,5+,6-/m0/s1
InChIKeyAGLCPEJDTZSUQT-KCDKBNATSA-N
MW326.17 g/mol
LogP-0.81
Rot. Bonds3

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

(2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 167408511) has the molecular formula C8H12BrN3O4S and a molecular weight of 326.17 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID167408511
Molecular FormulaC8H12BrN3O4S
Molecular Weight326.17 g/mol
Exact Mass324.97
IUPAC Name(2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(Br)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12BrN3O4S/c9-7-11-8(17-12-7)10-3-2-16-4(1-13)6(15)5(3)14/h3-6,13-15H,1-2H2,(H,10,11,12)/t3-,4+,5+,6-/m0/s1
InChIKeyAGLCPEJDTZSUQT-KCDKBNATSA-N
XLogP-0.81
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
CID 167408546
(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,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180216
(2R,3R,4R,5R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180233
(2R,3R,4R,5R,6R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180242
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
CID 165180249
(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-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166681978
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(1,2,4-thiadiazol-5-ylamino)oxane-3,4-diol
CID 166975538
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 167408500
(3R,4R,5R,6S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 163662654
(2R,3R,4R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 164048327

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 167408511) is (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2nc(Br)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is AGLCPEJDTZSUQT-KCDKBNATSA-N. The full InChI is InChI=1S/C8H12BrN3O4S/c9-7-11-8(17-12-7)10-3-2-16-4(1-13)6(15)5(3)14/h3-6,13-15H,1-2H2,(H,10,11,12)/t3-,4+,5+,6-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 326.17 g/mol, XLogP of -0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 167408511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).