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

C8H14NO6- — CID 22870451

IUPACN-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8+/m1/s1
InChIKeyOVRNDRQMDRJTHS-CBQIKETKSA-M
MW220.20 g/mol
LogP-3.43
Rot. Bonds2

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

N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (PubChem CID 22870451) has the molecular formula C8H14NO6- and a molecular weight of 220.20 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
PubChem CID22870451
Molecular FormulaC8H14NO6-
Molecular Weight220.20 g/mol
Exact Mass220.08
IUPAC NameN-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
SMILESC/C([O-])=N\[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8+/m1/s1
InChIKeyOVRNDRQMDRJTHS-CBQIKETKSA-M
XLogP-3.43
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-3.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate
CID 100972316
sodium N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(sulfooxymethyl)oxan-3-yl]ethanimidate
CID 101133305
N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminoacetamide
CID 90078311
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
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(2R,5S)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 135080637
(2R,3S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 130197819
(4S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 172641707
4-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminobutan-2-one
CID 90766738
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971007

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?
The IUPAC name of N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate (CID 22870451) is N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate.
What is the SMILES notation for N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?
The canonical SMILES for N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is C/C([O-])=N\[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?
The InChIKey is OVRNDRQMDRJTHS-CBQIKETKSA-M. The full InChI is InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate?
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate has a molecular weight of 220.20 g/mol, XLogP of -3.43, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate is sourced from PubChem (CID 22870451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).