(2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol

C11H18N4O4S — CID 163518405

IUPAC(2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol
SMILESCN(C)c1nsc(N[C@@H]2CO[C@]3(C[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H18N4O4S/c1-15(2)9-13-10(20-14-9)12-5-4-19-11(3-6(11)16)8(18)7(5)17/h5-8,16-18H,3-4H2,1-2H3,(H,12,13,14)/t5-,6+,7-,8-,11+/m1/s1
InChIKeyDISRWHIFPMOFSG-IUKDSNFXSA-N
MW302.36 g/mol
LogP-1.36
Rot. Bonds3

About (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol

(2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol (PubChem CID 163518405) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol.

Molecular Properties

Compound Name(2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol
PubChem CID163518405
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name(2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol
SMILESCN(C)c1nsc(N[C@@H]2CO[C@]3(C[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C11H18N4O4S/c1-15(2)9-13-10(20-14-9)12-5-4-19-11(3-6(11)16)8(18)7(5)17/h5-8,16-18H,3-4H2,1-2H3,(H,12,13,14)/t5-,6+,7-,8-,11+/m1/s1
InChIKeyDISRWHIFPMOFSG-IUKDSNFXSA-N
XLogP-1.36
TPSA110.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol with MolForge

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Related Compounds

(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)-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,5S)-2-(hydroxymethyl)-5-[(3-morpholin-4-yl-1,2,4-thiadiazol-5-yl)amino]oxane-3,4-diol
CID 167408500
(2R,3R,4R,6S)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 164048327
(2R,3R,4R,5R)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 165180160
(2R,3R,4R,5R,6R)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 166975423
5-[[3-(Dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 166975464
(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,6R)-5-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 167408630

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol?
The IUPAC name of (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) is (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol.
What is the SMILES notation for (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol?
The canonical SMILES for (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol is CN(C)c1nsc(N[C@@H]2CO[C@]3(C[C@@H]3O)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol?
The InChIKey is DISRWHIFPMOFSG-IUKDSNFXSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-15(2)9-13-10(20-14-9)12-5-4-19-11(3-6(11)16)8(18)7(5)17/h5-8,16-18H,3-4H2,1-2H3,(H,12,13,14)/t5-,6+,7-,8-,11+/m1/s1.
What are the key properties of (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol?
(2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol has a molecular weight of 302.36 g/mol, XLogP of -1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,7R,8R)-6-[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]-4-oxaspiro[2.5]octane-2,7,8-triol is sourced from PubChem (CID 163518405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).