sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate

C16H18N3NaO7 — CID 46227367

IUPACsodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate
SMILESO=C([O-])c1ccc(OCc2cn([C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)nn2)cc1.[Na+]
InChIInChI=1S/C16H19N3O7.Na/c20-6-13-15(22)14(21)12(8-26-13)19-5-10(17-18-19)7-25-11-3-1-9(2-4-11)16(23)24;/h1-5,12-15,20-22H,6-8H2,(H,23,24);/q;+1/p-1/t12-,13+,14+,15-;/m0./s1
InChIKeyGWANJPZGVPFSQY-PEVLCXCCSA-M
MW387.32 g/mol
LogP-5.12
Rot. Bonds6

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

sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate (PubChem CID 46227367) has the molecular formula C16H18N3NaO7 and a molecular weight of 387.32 g/mol. Its IUPAC name is sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namesodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate
PubChem CID46227367
Molecular FormulaC16H18N3NaO7
Molecular Weight387.32 g/mol
Exact Mass387.10
IUPAC Namesodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate
SMILESO=C([O-])c1ccc(OCc2cn([C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)nn2)cc1.[Na+]
InChIInChI=1S/C16H19N3O7.Na/c20-6-13-15(22)14(21)12(8-26-13)19-5-10(17-18-19)7-25-11-3-1-9(2-4-11)16(23)24;/h1-5,12-15,20-22H,6-8H2,(H,23,24);/q;+1/p-1/t12-,13+,14+,15-;/m0./s1
InChIKeyGWANJPZGVPFSQY-PEVLCXCCSA-M
XLogP-5.12
TPSA149.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 5-5.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate?
The IUPAC name of sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate (CID 46227367) is sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate.
What is the SMILES notation for sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate?
The canonical SMILES for sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate is O=C([O-])c1ccc(OCc2cn([C@H]3CO[C@H](CO)[C@H](O)[C@@H]3O)nn2)cc1.[Na+].
What is the InChIKey of sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate?
The InChIKey is GWANJPZGVPFSQY-PEVLCXCCSA-M. The full InChI is InChI=1S/C16H19N3O7.Na/c20-6-13-15(22)14(21)12(8-26-13)19-5-10(17-18-19)7-25-11-3-1-9(2-4-11)16(23)24;/h1-5,12-15,20-22H,6-8H2,(H,23,24);/q;+1/p-1/t12-,13+,14+,15-;/m0./s1.
What are the key properties of sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate?
sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate has a molecular weight of 387.32 g/mol, XLogP of -5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[1-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]triazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 46227367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).