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

C13H16N4O4S — CID 166681968

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(-c3cccnc3)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O4S/c18-5-9-11(20)10(19)8(6-21-9)15-13-16-12(17-22-13)7-2-1-3-14-4-7/h1-4,8-11,18-20H,5-6H2,(H,15,16,17)/t8-,9+,10+,11-/m0/s1
InChIKeyVVYZYEGWXAIVEP-ZDCRXTMVSA-N
MW324.36 g/mol
LogP-0.51
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol (PubChem CID 166681968) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
PubChem CID166681968
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(-c3cccnc3)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16N4O4S/c18-5-9-11(20)10(19)8(6-21-9)15-13-16-12(17-22-13)7-2-1-3-14-4-7/h1-4,8-11,18-20H,5-6H2,(H,15,16,17)/t8-,9+,10+,11-/m0/s1
InChIKeyVVYZYEGWXAIVEP-ZDCRXTMVSA-N
XLogP-0.51
TPSA120.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol (CID 166681968) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2nc(-c3cccnc3)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
The InChIKey is VVYZYEGWXAIVEP-ZDCRXTMVSA-N. The full InChI is InChI=1S/C13H16N4O4S/c18-5-9-11(20)10(19)8(6-21-9)15-13-16-12(17-22-13)7-2-1-3-14-4-7/h1-4,8-11,18-20H,5-6H2,(H,15,16,17)/t8-,9+,10+,11-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol has a molecular weight of 324.36 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol is sourced from PubChem (CID 166681968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).