5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid

C9H11NO6 — CID 3050499

IUPAC5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(O)c(CNCCO)o1
InChIInChI=1S/C9H11NO6/c11-2-1-10-4-7-8(13)5(12)3-6(16-7)9(14)15/h3,10-11,13H,1-2,4H2,(H,14,15)
InChIKeySYWSDJVDSREHOG-UHFFFAOYSA-N
MW229.19 g/mol
LogP-0.87
Rot. Bonds5

About 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid

5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid (PubChem CID 3050499) has the molecular formula C9H11NO6 and a molecular weight of 229.19 g/mol. Its IUPAC name is 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid
PubChem CID3050499
Molecular FormulaC9H11NO6
Molecular Weight229.19 g/mol
Exact Mass229.06
IUPAC Name5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c(O)c(CNCCO)o1
InChIInChI=1S/C9H11NO6/c11-2-1-10-4-7-8(13)5(12)3-6(16-7)9(14)15/h3,10-11,13H,1-2,4H2,(H,14,15)
InChIKeySYWSDJVDSREHOG-UHFFFAOYSA-N
XLogP-0.87
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid (CID 3050499) is 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid is O=C(O)c1cc(=O)c(O)c(CNCCO)o1.
What is the InChIKey of 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid?
The InChIKey is SYWSDJVDSREHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6/c11-2-1-10-4-7-8(13)5(12)3-6(16-7)9(14)15/h3,10-11,13H,1-2,4H2,(H,14,15).
What are the key properties of 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid?
5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid has a molecular weight of 229.19 g/mol, XLogP of -0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[(2-hydroxyethylamino)methyl]-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 3050499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).