2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid

C8H15NO7 — CID 118934558

IUPAC2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid
SMILESO=C(O)C1(O)CC(O)C(NCO)C(CO)O1
InChIInChI=1S/C8H15NO7/c10-2-5-6(9-3-11)4(12)1-8(15,16-5)7(13)14/h4-6,9-12,15H,1-3H2,(H,13,14)
InChIKeyQYGQGOCWXURHCY-UHFFFAOYSA-N
MW237.21 g/mol
LogP-3.19
Rot. Bonds4

About 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid

2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid (PubChem CID 118934558) has the molecular formula C8H15NO7 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid.

Molecular Properties

Compound Name2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid
PubChem CID118934558
Molecular FormulaC8H15NO7
Molecular Weight237.21 g/mol
Exact Mass237.08
IUPAC Name2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid
SMILESO=C(O)C1(O)CC(O)C(NCO)C(CO)O1
InChIInChI=1S/C8H15NO7/c10-2-5-6(9-3-11)4(12)1-8(15,16-5)7(13)14/h4-6,9-12,15H,1-3H2,(H,13,14)
InChIKeyQYGQGOCWXURHCY-UHFFFAOYSA-N
XLogP-3.19
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.21
LogP ≤ 5-3.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid 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

(4S,5R,6R)-2,4-dihydroxy-5-(hydroxyamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140975112
(4S,5R,6R)-5-(2-aminoethylamino)-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 174500993
2,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 18504511
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(2S,4S,5S,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 93044160
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 162068376
[(2R,3R)-5-carboxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate
CID 135070307
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid?
The IUPAC name of 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid (CID 118934558) is 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid.
What is the SMILES notation for 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid?
The canonical SMILES for 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid is O=C(O)C1(O)CC(O)C(NCO)C(CO)O1.
What is the InChIKey of 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid?
The InChIKey is QYGQGOCWXURHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO7/c10-2-5-6(9-3-11)4(12)1-8(15,16-5)7(13)14/h4-6,9-12,15H,1-3H2,(H,13,14).
What are the key properties of 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid?
2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid has a molecular weight of 237.21 g/mol, XLogP of -3.19, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-6-(hydroxymethyl)-5-(hydroxymethylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 118934558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).