1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid

C18H19NO8 — CID 163166655

IUPAC1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(C2OC(COC(=O)c3ccc(O)cc3)C(O)C2O)C1
InChIInChI=1S/C18H19NO8/c20-12-5-3-10(4-6-12)18(25)26-9-13-14(21)15(22)16(27-13)19-7-1-2-11(8-19)17(23)24/h1-7,13-16,20-22H,8-9H2,(H,23,24)
InChIKeySZMGVASJZYHJBP-UHFFFAOYSA-N
MW377.35 g/mol
LogP-0.16
Rot. Bonds5

About 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid

1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid (PubChem CID 163166655) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid
PubChem CID163166655
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(C2OC(COC(=O)c3ccc(O)cc3)C(O)C2O)C1
InChIInChI=1S/C18H19NO8/c20-12-5-3-10(4-6-12)18(25)26-9-13-14(21)15(22)16(27-13)19-7-1-2-11(8-19)17(23)24/h1-7,13-16,20-22H,8-9H2,(H,23,24)
InChIKeySZMGVASJZYHJBP-UHFFFAOYSA-N
XLogP-0.16
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2H-pyridine-3-carboxylic acid
CID 163174268
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 171123599
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
2-hydroxy-6-[3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 162817420
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(4-hydroxy-2-methylbut-2-enoxy)oxan-2-yl]methyl 4-hydroxybenzoate
CID 162890392
[(2S,3S,4S,5S)-5-(5-amino-3-oxo-1,4-dihydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 678090
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2-oxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10787600
[(2S,3R,4R,5S)-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorobenzoate
CID 124768219
[(2R,3S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 4-phenoxybenzoate
CID 163900364
[[(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
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxybenzoate
CID 163185179

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid (CID 163166655) is 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(C2OC(COC(=O)c3ccc(O)cc3)C(O)C2O)C1.
What is the InChIKey of 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
The InChIKey is SZMGVASJZYHJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO8/c20-12-5-3-10(4-6-12)18(25)26-9-13-14(21)15(22)16(27-13)19-7-1-2-11(8-19)17(23)24/h1-7,13-16,20-22H,8-9H2,(H,23,24).
What are the key properties of 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid?
1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid has a molecular weight of 377.35 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydroxy-5-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 163166655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).