1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid

C11H17NO9P+ — CID 163174269

IUPAC1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
SMILESO=C(O)C1=CC=C[NH+](C2OC(COP(=O)(O)O)C(O)C2O)C1
InChIInChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,7-10,13-14H,4-5H2,(H,15,16)(H2,17,18,19)/p+1
InChIKeyWPQGXYKVVNQPPC-UHFFFAOYSA-O
MW338.23 g/mol
LogP-3.03
Rot. Bonds5

About 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid

1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid (PubChem CID 163174269) has the molecular formula C11H17NO9P+ and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
PubChem CID163174269
Molecular FormulaC11H17NO9P+
Molecular Weight338.23 g/mol
Exact Mass338.06
IUPAC Name1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
SMILESO=C(O)C1=CC=C[NH+](C2OC(COP(=O)(O)O)C(O)C2O)C1
InChIInChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,7-10,13-14H,4-5H2,(H,15,16)(H2,17,18,19)/p+1
InChIKeyWPQGXYKVVNQPPC-UHFFFAOYSA-O
XLogP-3.03
TPSA158.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.23
LogP ≤ 5-3.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163126946
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid
CID 163174268
[(2R,3S,4R,5R)-5-(3-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163142578
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254
[(2R,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 91746440
[(2R,3S,4S,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46876838
[(3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167077165
[(2R,3S,4R,5R)-5-(3-carboxy-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 163144822
CID 131865245
CID 131865245
CID 163774685
CID 163774685
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 166808827
[(2R,5R)-3,4-dihydroxy-5-(4-oxo-2,3-dihydropyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 177270685

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid (CID 163174269) is 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid is O=C(O)C1=CC=C[NH+](C2OC(COP(=O)(O)O)C(O)C2O)C1.
What is the InChIKey of 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
The InChIKey is WPQGXYKVVNQPPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-3,7-10,13-14H,4-5H2,(H,15,16)(H2,17,18,19)/p+1.
What are the key properties of 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid?
1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid has a molecular weight of 338.23 g/mol, XLogP of -3.03, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 163174269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).