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

C12H20N4O5S — CID 167408500

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(N3CCOCC3)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20N4O5S/c17-5-8-10(19)9(18)7(6-21-8)13-12-14-11(15-22-12)16-1-3-20-4-2-16/h7-10,17-19H,1-6H2,(H,13,14,15)/t7-,8+,9+,10-/m0/s1
InChIKeyCXKNLGYSPQSMSG-JLIMGVALSA-N
MW332.38 g/mol
LogP-1.73
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol (PubChem CID 167408500) has the molecular formula C12H20N4O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
PubChem CID167408500
Molecular FormulaC12H20N4O5S
Molecular Weight332.38 g/mol
Exact Mass332.12
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2nc(N3CCOCC3)ns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20N4O5S/c17-5-8-10(19)9(18)7(6-21-8)13-12-14-11(15-22-12)16-1-3-20-4-2-16/h7-10,17-19H,1-6H2,(H,13,14,15)/t7-,8+,9+,10-/m0/s1
InChIKeyCXKNLGYSPQSMSG-JLIMGVALSA-N
XLogP-1.73
TPSA120.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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,5R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 165180233
(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,6R)-2-(hydroxymethyl)-6-methoxy-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 166975421
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-5-[[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]amino]oxane-3,4-diol
CID 166975422
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(1,2,4-thiadiazol-5-ylamino)oxane-3,4-diol
CID 166975538
(2R,3R,4R,5S)-5-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408511
(2R,3R,4R,5S)-5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 167408705
(2R,3R,5R,6S)-2-(hydroxymethyl)-6-methoxy-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxan-3-ol
CID 168087406
(2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol
CID 163518405

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol (CID 167408500) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-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-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2nc(N3CCOCC3)ns2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
The InChIKey is CXKNLGYSPQSMSG-JLIMGVALSA-N. The full InChI is InChI=1S/C12H20N4O5S/c17-5-8-10(19)9(18)7(6-21-8)13-12-14-11(15-22-12)16-1-3-20-4-2-16/h7-10,17-19H,1-6H2,(H,13,14,15)/t7-,8+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol has a molecular weight of 332.38 g/mol, XLogP of -1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol is sourced from PubChem (CID 167408500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).