(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium

C12H23NO9 — CID 172655066

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].OCC[NH+](CCO)CCO
InChIInChI=1S/C6H15NO3.C6H8O6/c8-4-1-7(2-5-9)3-6-10;7-1-2(8)5-3(9)4(10)6(11)12-5/h8-10H,1-6H2;2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyRTODPFXCGSTOND-MGMRMFRLSA-N
MW325.31 g/mol
LogP-5.76
Rot. Bonds8

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium (PubChem CID 172655066) has the molecular formula C12H23NO9 and a molecular weight of 325.31 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium
PubChem CID172655066
Molecular FormulaC12H23NO9
Molecular Weight325.31 g/mol
Exact Mass325.14
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].OCC[NH+](CCO)CCO
InChIInChI=1S/C6H15NO3.C6H8O6/c8-4-1-7(2-5-9)3-6-10;7-1-2(8)5-3(9)4(10)6(11)12-5/h8-10H,1-6H2;2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyRTODPFXCGSTOND-MGMRMFRLSA-N
XLogP-5.76
TPSA175.18 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.31
LogP ≤ 5-5.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium (CID 172655066) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium is O=C1O[C@H]([C@@H](O)CO)C(O)=C1[O-].OCC[NH+](CCO)CCO.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium?
The InChIKey is RTODPFXCGSTOND-MGMRMFRLSA-N. The full InChI is InChI=1S/C6H15NO3.C6H8O6/c8-4-1-7(2-5-9)3-6-10;7-1-2(8)5-3(9)4(10)6(11)12-5/h8-10H,1-6H2;2,5,7-10H,1H2/t;2-,5+/m.0/s1.
What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium has a molecular weight of 325.31 g/mol, XLogP of -5.76, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;tris(2-hydroxyethyl)azanium is sourced from PubChem (CID 172655066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).