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'}

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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).