(2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium

C14H14N2O8 — CID 139205049

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C10H8N2O2.C4H6O6/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;5-1(3(7)8)2(6)4(9)10/h1-8H;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyPUOIZVNWSZEURN-LREBCSMRSA-N
MW338.27 g/mol
LogP-1.50
Rot. Bonds4

About (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium

(2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 139205049) has the molecular formula C14H14N2O8 and a molecular weight of 338.27 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID139205049
Molecular FormulaC14H14N2O8
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
SMILESO=C(O)[C@H](O)[C@@H](O)C(=O)O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C10H8N2O2.C4H6O6/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;5-1(3(7)8)2(6)4(9)10/h1-8H;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyPUOIZVNWSZEURN-LREBCSMRSA-N
XLogP-1.50
TPSA168.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium with MolForge

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

Launch Full Analysis

Related Compounds

(-)-Nicotine hydrogen (+)-tartrate
CID 11957628
Nicotine Bitartrate
CID 2735102
(-)-Nicotine Mono Tartrate
CID 6708476
Arimoclomol Citrate
CID 72710735
Ectoparasiticide
CID 5702296
(-)-Nicotine hydrogen tartrate salt
CID 10434468
(-)-Nicotine tartrate
CID 498080
bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate
CID 57351368
bis(2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 90661399
2,3-Dihydroxybutanedioic acid--3-(1-methylpyrrolidin-2-yl)pyridine (2/1)
CID 121455
Nicotine, tartrate, hydrate (1:1:2)
CID 169012
Nicotine, tartrate (1:2), (+)-d-
CID 3039667

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (CID 139205049) is (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is O=C(O)[C@H](O)[C@@H](O)C(=O)O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is PUOIZVNWSZEURN-LREBCSMRSA-N. The full InChI is InChI=1S/C10H8N2O2.C4H6O6/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;5-1(3(7)8)2(6)4(9)10/h1-8H;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
(2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 338.27 g/mol, XLogP of -1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 139205049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).