sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate

C16H18N3NaO8 — CID 57395644

IUPACsodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
SMILESO=C([O-])c1cccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.[Na+]
InChIInChI=1S/C16H19N3O8.Na/c20-6-11-12(21)13(22)14(23)16(27-11)26-7-9-5-19(18-17-9)10-3-1-2-8(4-10)15(24)25;/h1-5,11-14,16,20-23H,6-7H2,(H,24,25);/q;+1/p-1/t11-,12-,13+,14+,16+;/m1./s1
InChIKeyJEXBCWMELTXXEO-RSWNWVKKSA-M
MW403.32 g/mol
LogP-6.05
Rot. Bonds6

About sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate

sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate (PubChem CID 57395644) has the molecular formula C16H18N3NaO8 and a molecular weight of 403.32 g/mol. Its IUPAC name is sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Namesodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
PubChem CID57395644
Molecular FormulaC16H18N3NaO8
Molecular Weight403.32 g/mol
Exact Mass403.10
IUPAC Namesodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
SMILESO=C([O-])c1cccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.[Na+]
InChIInChI=1S/C16H19N3O8.Na/c20-6-11-12(21)13(22)14(23)16(27-11)26-7-9-5-19(18-17-9)10-3-1-2-8(4-10)15(24)25;/h1-5,11-14,16,20-23H,6-7H2,(H,24,25);/q;+1/p-1/t11-,12-,13+,14+,16+;/m1./s1
InChIKeyJEXBCWMELTXXEO-RSWNWVKKSA-M
XLogP-6.05
TPSA170.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 5-6.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?
The IUPAC name of sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate (CID 57395644) is sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate.
What is the SMILES notation for sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?
The canonical SMILES for sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate is O=C([O-])c1cccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.[Na+].
What is the InChIKey of sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?
The InChIKey is JEXBCWMELTXXEO-RSWNWVKKSA-M. The full InChI is InChI=1S/C16H19N3O8.Na/c20-6-11-12(21)13(22)14(23)16(27-11)26-7-9-5-19(18-17-9)10-3-1-2-8(4-10)15(24)25;/h1-5,11-14,16,20-23H,6-7H2,(H,24,25);/q;+1/p-1/t11-,12-,13+,14+,16+;/m1./s1.
What are the key properties of sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate?
sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate has a molecular weight of 403.32 g/mol, XLogP of -6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate is sourced from PubChem (CID 57395644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).