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

C8H14NNaO9S — CID 101133305

IUPACsodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C8H15NO9S.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16);/q;+1/p-1/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyCBUJZKTVEFVBBG-FROKLYQUSA-M
MW323.26 g/mol
LogP-6.60
Rot. Bonds4

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

sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate (PubChem CID 101133305) has the molecular formula C8H14NNaO9S and a molecular weight of 323.26 g/mol. Its IUPAC name is sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate.

Molecular Properties

Compound Namesodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
PubChem CID101133305
Molecular FormulaC8H14NNaO9S
Molecular Weight323.26 g/mol
Exact Mass323.03
IUPAC Namesodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O.[Na+]
InChIInChI=1S/C8H15NO9S.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16);/q;+1/p-1/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyCBUJZKTVEFVBBG-FROKLYQUSA-M
XLogP-6.60
TPSA168.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 5-6.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

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
(3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen sulfate
CID 123459126
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
CID 22870451
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
CID 71434014
sodium N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
CID 132565443
disodium;N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-sulfooxyoxan-2-yl]oxy-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-3-yl]ethanimidate
CID 102590497
trisodium;(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(1-oxidoethylideneamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 171374706
[(2S,3R,4R,5S,6R)-3,6-dihydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 21158814
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl] acetate
CID 174920003
sodium N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-(sulfooxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]ethanimidate
CID 101075069
(5-acetamido-6-tert-butyl-3,4-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 135254485
(2R,3S,4S,5R,6R)-6-(5-aminopentoxy)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-(1-oxidoethylideneamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylate
CID 102150786

Frequently Asked Questions

What is the IUPAC name of sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
The IUPAC name of sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate (CID 101133305) is sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate.
What is the SMILES notation for sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
The canonical SMILES for sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate is C/C([O-])=N\[C@H]1C(O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O.[Na+].
What is the InChIKey of sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
The InChIKey is CBUJZKTVEFVBBG-FROKLYQUSA-M. The full InChI is InChI=1S/C8H15NO9S.Na/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16;/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16);/q;+1/p-1/t4-,5-,6-,7-,8?;/m1./s1.
What are the key properties of sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate?
sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate has a molecular weight of 323.26 g/mol, XLogP of -6.60, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 101133305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).