1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate

C9H12N3O7- — CID 91934062

IUPAC1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
SMILESO=C([O-])c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C9H13N3O7/c13-2-4-5(14)6(15)7(16)8(19-4)12-1-3(9(17)18)10-11-12/h1,4-8,13-16H,2H2,(H,17,18)/p-1/t4-,5-,6+,7-,8+/m1/s1
InChIKeyWGXYXACQLAIHOY-CBQIKETKSA-M
MW274.21 g/mol
LogP-4.39
Rot. Bonds3

About 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate

1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate (PubChem CID 91934062) has the molecular formula C9H12N3O7- and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Name1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
PubChem CID91934062
Molecular FormulaC9H12N3O7-
Molecular Weight274.21 g/mol
Exact Mass274.07
IUPAC Name1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
SMILESO=C([O-])c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIInChI=1S/C9H13N3O7/c13-2-4-5(14)6(15)7(16)8(19-4)12-1-3(9(17)18)10-11-12/h1,4-8,13-16H,2H2,(H,17,18)/p-1/t4-,5-,6+,7-,8+/m1/s1
InChIKeyWGXYXACQLAIHOY-CBQIKETKSA-M
XLogP-4.39
TPSA160.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 5-4.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

sodium 1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 46232679
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
(2R,3R,4S,5S,6R)-2-[4-[amino-bis[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134519798
(3S,5S,6R)-2-(hydroxymethyl)-6-[4-(3,4,5-trihydroxyphenyl)triazol-1-yl]oxane-3,4,5-triol
CID 136960658
(2R,3R,4S,5R)-2-(4-tert-butyltriazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 25098700
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[3-[1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]phenyl]triazol-1-yl]oxane-3,4,5-triol
CID 86731886
(2R,3R,4S,5R,6R)-2-[4-(4-aminophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46886017
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
(2R,3R,4S,5S,6R)-2-[4-(4-bromophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46919202

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate?
The IUPAC name of 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate (CID 91934062) is 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate?
The canonical SMILES for 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate is O=C([O-])c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1.
What is the InChIKey of 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate?
The InChIKey is WGXYXACQLAIHOY-CBQIKETKSA-M. The full InChI is InChI=1S/C9H13N3O7/c13-2-4-5(14)6(15)7(16)8(19-4)12-1-3(9(17)18)10-11-12/h1,4-8,13-16H,2H2,(H,17,18)/p-1/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate?
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate has a molecular weight of 274.21 g/mol, XLogP of -4.39, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 91934062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).