tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid

C24H26N6O16 — CID 173012990

IUPACtris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNOC(=O)c1ncccc1O.NOC(=O)c1ncccc1O.NOC(=O)c1ncccc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/3C6H6N2O3.C6H8O7/c3*7-11-6(10)5-4(9)2-1-3-8-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*1-3,9H,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUMZHYIXJDQQQQO-UHFFFAOYSA-N
MW654.50 g/mol
LogP-1.80
Rot. Bonds8

About tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid

tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 173012990) has the molecular formula C24H26N6O16 and a molecular weight of 654.50 g/mol. Its IUPAC name is tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nametris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID173012990
Molecular FormulaC24H26N6O16
Molecular Weight654.50 g/mol
Exact Mass654.14
IUPAC Nametris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESNOC(=O)c1ncccc1O.NOC(=O)c1ncccc1O.NOC(=O)c1ncccc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/3C6H6N2O3.C6H8O7/c3*7-11-6(10)5-4(9)2-1-3-8-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*1-3,9H,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUMZHYIXJDQQQQO-UHFFFAOYSA-N
XLogP-1.80
TPSA388.45 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.50
LogP ≤ 5-1.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

azane;2-hydroxypropane-1,2,3-tricarboxylic acid;3-hydroxypyridine-2-carboxylic acid
CID 173012989
bromo 3-hydroxypyridine-2-carboxylate
CID 174630799
2-hydroxypropane-1,2,3-tricarboxylic acid;N-pyridin-2-ylpyridin-2-amine
CID 174947436
propyl 3-hydroxypyridine-2-carboxylate
CID 60923594
Disodiumstannouscitrate
CID 139269644
2-hydroxypropane-1,2,3-tricarboxylic acid;lanthanum(3+);trichloride
CID 161178023
3-hydroxypyridine-2-carbohydrazide
CID 45083058
aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175048959
[ethyl-(3-hydroxypyridine-2-carbonyl)oxy-phenylstannyl] 3-hydroxypyridine-2-carboxylate
CID 71345151
(3S)-3-amino-3-(3-hydroxy-2-pyridinyl)butanoic acid
CID 55268755
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;oxovanadium
CID 174576062
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615

Frequently Asked Questions

What is the IUPAC name of tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid (CID 173012990) is tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid is NOC(=O)c1ncccc1O.NOC(=O)c1ncccc1O.NOC(=O)c1ncccc1O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is UMZHYIXJDQQQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6N2O3.C6H8O7/c3*7-11-6(10)5-4(9)2-1-3-8-5;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*1-3,9H,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid?
tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 654.50 g/mol, XLogP of -1.80, 8 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(amino 3-hydroxypyridine-2-carboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 173012990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).