1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid

C11H16NO9P — CID 163174268

IUPAC1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)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)/t7-,8-,9-,10-/m0/s1
InChIKeyWPQGXYKVVNQPPC-XKNYDFJKSA-N
MW337.22 g/mol
LogP-1.62
Rot. Bonds5

About 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid (PubChem CID 163174268) has the molecular formula C11H16NO9P and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid
PubChem CID163174268
Molecular FormulaC11H16NO9P
Molecular Weight337.22 g/mol
Exact Mass337.06
IUPAC Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)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)/t7-,8-,9-,10-/m0/s1
InChIKeyWPQGXYKVVNQPPC-XKNYDFJKSA-N
XLogP-1.62
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(3-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163142578
1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid
CID 163166655
1-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163174269
[(2R,5R)-3,4-dihydroxy-5-(4-oxo-2,3-dihydropyridin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 177270685
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R,5R)-5-(3-carbamoyl-2H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 163199104
[3,4-dihydroxy-5-(4-oxo-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 3274684
[5-[(2Z)-4,6-dihydroxy-1,5-diazacyclotetracos-2-en-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 146268258
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
[(2R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 149285475
2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-2-hydroxyacetic acid
CID 68655252
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid (CID 163174268) is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)C1.
What is the InChIKey of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
The InChIKey is WPQGXYKVVNQPPC-XKNYDFJKSA-N. 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)/t7-,8-,9-,10-/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid has a molecular weight of 337.22 g/mol, XLogP of -1.62, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 163174268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).