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

C10H16NO8- — CID 100972316

IUPAC4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate
SMILESO=C(O)CC/C([O-])=N/[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C10H17NO8/c12-3-4-8(16)9(17)7(10(18)19-4)11-5(13)1-2-6(14)15/h4,7-10,12,16-18H,1-3H2,(H,11,13)(H,14,15)/p-1/t4-,7-,8-,9-,10-/m1/s1
InChIKeyYCADUTALRCFWBJ-GKKUVZKPSA-M
MW278.24 g/mol
LogP-3.59
Rot. Bonds5

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

4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate (PubChem CID 100972316) has the molecular formula C10H16NO8- and a molecular weight of 278.24 g/mol. Its IUPAC name is 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate.

Molecular Properties

Compound Name4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate
PubChem CID100972316
Molecular FormulaC10H16NO8-
Molecular Weight278.24 g/mol
Exact Mass278.09
IUPAC Name4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate
SMILESO=C(O)CC/C([O-])=N/[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIInChI=1S/C10H17NO8/c12-3-4-8(16)9(17)7(10(18)19-4)11-5(13)1-2-6(14)15/h4,7-10,12,16-18H,1-3H2,(H,11,13)(H,14,15)/p-1/t4-,7-,8-,9-,10-/m1/s1
InChIKeyYCADUTALRCFWBJ-GKKUVZKPSA-M
XLogP-3.59
TPSA162.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 5-3.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanimidate
CID 22870451
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid
CID 158933659
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminoacetamide
CID 90078311
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2S,3S,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 89313516
(3R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 67790855
(4S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 172641707
(2R,3S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 130197819
(2R,5S)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 135080637
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanoic acid
CID 134501433
4-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]iminobutan-2-one
CID 90766738

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate?
The IUPAC name of 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate (CID 100972316) is 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate.
What is the SMILES notation for 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate?
The canonical SMILES for 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate is O=C(O)CC/C([O-])=N/[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.
What is the InChIKey of 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate?
The InChIKey is YCADUTALRCFWBJ-GKKUVZKPSA-M. The full InChI is InChI=1S/C10H17NO8/c12-3-4-8(16)9(17)7(10(18)19-4)11-5(13)1-2-6(14)15/h4,7-10,12,16-18H,1-3H2,(H,11,13)(H,14,15)/p-1/t4-,7-,8-,9-,10-/m1/s1.
What are the key properties of 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate?
4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate has a molecular weight of 278.24 g/mol, XLogP of -3.59, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate is sourced from PubChem (CID 100972316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).