2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone

C8H13NO6 — CID 176521588

IUPAC2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone
SMILESCN[C@H]1C(O)O[C@H](C(O)=C=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO6/c1-9-4-5(12)6(13)7(3(11)2-10)15-8(4)14/h4-9,11-14H,1H3/t4-,5-,6+,7-,8?/m1/s1
InChIKeyYYEKNHUKGGBCMC-KEWYIRBNSA-N
MW219.19 g/mol
LogP-2.71
Rot. Bonds2

About 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone

2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone (PubChem CID 176521588) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone.

Molecular Properties

Compound Name2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone
PubChem CID176521588
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone
SMILESCN[C@H]1C(O)O[C@H](C(O)=C=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H13NO6/c1-9-4-5(12)6(13)7(3(11)2-10)15-8(4)14/h4-9,11-14H,1H3/t4-,5-,6+,7-,8?/m1/s1
InChIKeyYYEKNHUKGGBCMC-KEWYIRBNSA-N
XLogP-2.71
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-2.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(methylamino)oxolane-2,4-diol
CID 123760339
(3S)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 148734988
(6R)-6-(hydroxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 163828593
(2S,3S,4R,5S,6R)-5-acetamido-3,4,6-trihydroxyoxane-2-carboxylate
CID 154586187
6-(methoxymethyl)-3-(methylamino)oxane-2,4,5-triol
CID 123282538
(3R,4R,5S)-5-[(1R)-1-hydroxyethyl]-3-(methylamino)oxolane-2,4-diol
CID 130834784
3,5-dihydroxy-4-(methylamino)oxolane-2-carbaldehyde;4,5-dihydroxy-3-(methylamino)oxolane-2-carbaldehyde;3,4,6-trihydroxy-5-(methylamino)oxane-2-carbaldehyde;3,5,6-trihydroxy-4-(methylamino)oxane-2-carbaldehyde;4,5,6-trihydroxy-3-(methylamino)oxane-2-carbaldehyde
CID 167712723
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(methylamino)oxane-2-carboxylic acid
CID 152796008
3,4,5,6-tetrahydroxyoxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 142592620
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone?
The IUPAC name of 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone (CID 176521588) is 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone.
What is the SMILES notation for 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone?
The canonical SMILES for 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone is CN[C@H]1C(O)O[C@H](C(O)=C=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone?
The InChIKey is YYEKNHUKGGBCMC-KEWYIRBNSA-N. The full InChI is InChI=1S/C8H13NO6/c1-9-4-5(12)6(13)7(3(11)2-10)15-8(4)14/h4-9,11-14H,1H3/t4-,5-,6+,7-,8?/m1/s1.
What are the key properties of 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone?
2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone has a molecular weight of 219.19 g/mol, XLogP of -2.71, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2S,3S,4R,5R)-3,4,6-trihydroxy-5-(methylamino)oxan-2-yl]ethenone is sourced from PubChem (CID 176521588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).