1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate

C16H20N2O9 — CID 139078141

IUPAC1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate
SMILESO.O.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C4H6O6.3H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1(3(7)8)2(6)4(9)10;;;/h1-8H;1-2,5-6H,(H,7,8)(H,9,10);3*1H2/t;1-,2-;;;/m.0.../s1
InChIKeyFNUZQEWIIIZKHG-DJEQASHRSA-N
MW384.34 g/mol
LogP-3.73
Rot. Bonds3

About 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate

1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate (PubChem CID 139078141) has the molecular formula C16H20N2O9 and a molecular weight of 384.34 g/mol. Its IUPAC name is 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate.

Molecular Properties

Compound Name1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate
PubChem CID139078141
Molecular FormulaC16H20N2O9
Molecular Weight384.34 g/mol
Exact Mass384.12
IUPAC Name1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate
SMILESO.O.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C4H6O6.3H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1(3(7)8)2(6)4(9)10;;;/h1-8H;1-2,5-6H,(H,7,8)(H,9,10);3*1H2/t;1-,2-;;;/m.0.../s1
InChIKeyFNUZQEWIIIZKHG-DJEQASHRSA-N
XLogP-3.73
TPSA239.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 5-3.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate?
The IUPAC name of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate (CID 139078141) is 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate.
What is the SMILES notation for 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate?
The canonical SMILES for 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate is O.O.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate?
The InChIKey is FNUZQEWIIIZKHG-DJEQASHRSA-N. The full InChI is InChI=1S/C12H8N2.C4H6O6.3H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;5-1(3(7)8)2(6)4(9)10;;;/h1-8H;1-2,5-6H,(H,7,8)(H,9,10);3*1H2/t;1-,2-;;;/m.0.../s1.
What are the key properties of 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate?
1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate has a molecular weight of 384.34 g/mol, XLogP of -3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-phenanthrolin-10-ium;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;trihydrate is sourced from PubChem (CID 139078141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).