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

C8H12ClN3O4S — CID 166681882

IUPAC(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12ClN3O4S/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
InChIKeyQRPGOJZVUYYCNO-KCDKBNATSA-N
MW281.72 g/mol
LogP-0.92
Rot. Bonds3

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

(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 166681882) has the molecular formula C8H12ClN3O4S and a molecular weight of 281.72 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID166681882
Molecular FormulaC8H12ClN3O4S
Molecular Weight281.72 g/mol
Exact Mass281.02
IUPAC Name(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H12ClN3O4S/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
InChIKeyQRPGOJZVUYYCNO-KCDKBNATSA-N
XLogP-0.92
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol (CID 166681882) is (2R,3R,4R,5S)-5-[(3-chloro-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-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2nc(Cl)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is QRPGOJZVUYYCNO-KCDKBNATSA-N. The full InChI is InChI=1S/C8H12ClN3O4S/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-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol?
(2R,3R,4R,5S)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 281.72 g/mol, XLogP of -0.92, 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-chloro-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 166681882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).