methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate

C15H18N4O8S — CID 24823631

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H18N4O8S/c1-26-15(23)13-11(21)10(20)12(22)14(27-13)19-6-9(17-18-19)7-2-4-8(5-3-7)28(16,24)25/h2-6,10-14,20-22H,1H3,(H2,16,24,25)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyVAXAALWBFSAITH-PDWCTOEPSA-N
MW414.40 g/mol
LogP-2.25
Rot. Bonds4

About methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate (PubChem CID 24823631) has the molecular formula C15H18N4O8S and a molecular weight of 414.40 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate
PubChem CID24823631
Molecular FormulaC15H18N4O8S
Molecular Weight414.40 g/mol
Exact Mass414.08
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H18N4O8S/c1-26-15(23)13-11(21)10(20)12(22)14(27-13)19-6-9(17-18-19)7-2-4-8(5-3-7)28(16,24)25/h2-6,10-14,20-22H,1H3,(H2,16,24,25)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyVAXAALWBFSAITH-PDWCTOEPSA-N
XLogP-2.25
TPSA187.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate (CID 24823631) is methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
The InChIKey is VAXAALWBFSAITH-PDWCTOEPSA-N. The full InChI is InChI=1S/C15H18N4O8S/c1-26-15(23)13-11(21)10(20)12(22)14(27-13)19-6-9(17-18-19)7-2-4-8(5-3-7)28(16,24)25/h2-6,10-14,20-22H,1H3,(H2,16,24,25)/t10-,11-,12+,13-,14+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate has a molecular weight of 414.40 g/mol, XLogP of -2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[4-(4-sulfamoylphenyl)triazol-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 24823631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).