sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate

C14H24NNaO14S — CID 102129254

About sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate

sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate (PubChem CID 102129254) has the molecular formula C14H24NNaO14S and a molecular weight of 485.40 g/mol. Its IUPAC name is sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate.

Molecular Properties

• Compound Name: sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate
• PubChem CID: 102129254
• Molecular Formula: C14H24NNaO14S
• Molecular Weight: 485.40 g/mol
• Exact Mass: 485.08
• IUPAC Name: sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate
• SMILES: C/C([O-])=N\[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O.[Na+]
• InChI: InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+;/m1./s1
• InChIKey: HYBYWGBGWQCPKW-UTEQLTEHSA-M
• XLogP: -8.78
• TPSA: 248.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	-8.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate?

The IUPAC name of sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate (CID 102129254) is sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate.

What is the SMILES notation for sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate?

The canonical SMILES for sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate is C/C([O-])=N\[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O.[Na+].

What is the InChIKey of sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate?

The InChIKey is HYBYWGBGWQCPKW-UTEQLTEHSA-M. The full InChI is InChI=1S/C14H25NO14S.Na/c1-4(17)15-7-9(19)12(6(27-13(7)22)3-26-30(23,24)25)29-14-11(21)10(20)8(18)5(2-16)28-14;/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25);/q;+1/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+;/m1./s1.

What are the key properties of sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate?

sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate has a molecular weight of 485.40 g/mol, XLogP of -8.78, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate is sourced from PubChem (CID 102129254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).