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

C20H29NO9 — CID 158730573

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCCC(CC)OC(=O)CCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H29NO9/c1-3-13(4-2)29-16(23)8-7-15(22)28-11-14-17(24)18(25)19(30-14)21-9-5-6-12(10-21)20(26)27/h5,9-10,13-14,17-19,24-25H,3-4,6-8,11H2,1-2H3,(H,26,27)/t14-,17-,18-,19-/m1/s1
InChIKeyJXJQKBFPLYWDJV-UTRMSSBJSA-N
MW427.45 g/mol
LogP0.68
Rot. Bonds10

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 158730573) has the molecular formula C20H29NO9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
PubChem CID158730573
Molecular FormulaC20H29NO9
Molecular Weight427.45 g/mol
Exact Mass427.18
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
SMILESCCC(CC)OC(=O)CCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H29NO9/c1-3-13(4-2)29-16(23)8-7-15(22)28-11-14-17(24)18(25)19(30-14)21-9-5-6-12(10-21)20(26)27/h5,9-10,13-14,17-19,24-25H,3-4,6-8,11H2,1-2H3,(H,26,27)/t14-,17-,18-,19-/m1/s1
InChIKeyJXJQKBFPLYWDJV-UTRMSSBJSA-N
XLogP0.68
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
4-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-4-oxobutanoic acid;4-O-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate;1-O-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methyl] 4-O-pentan-3-yl butanedioate;4-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-4-oxobutanoic acid;4-O-[[(2S,3R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methyl] 1-O-methyl butanedioate;1-[(2R,4R,5S)-3-acetyloxy-5-(3-carboxypropanoyloxymethyl)-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-5-(3-carboxypropanoyloxymethyl)-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-5-[(4-methoxy-4-oxobutanoyl)oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-5-[(4-methoxy-4-oxobutanoyl)oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-4-methyl-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,4R,5S)-3-acetyloxy-4-methyl-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl butanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl butanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 158730564
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348
1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
CID 154954487
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170106535
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[[(2S)-2-aminopropanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 167256024
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 163707253
butyl 1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylate
CID 135255357

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 158730573) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is CCC(CC)OC(=O)CCC(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
The InChIKey is JXJQKBFPLYWDJV-UTRMSSBJSA-N. The full InChI is InChI=1S/C20H29NO9/c1-3-13(4-2)29-16(23)8-7-15(22)28-11-14-17(24)18(25)19(30-14)21-9-5-6-12(10-21)20(26)27/h5,9-10,13-14,17-19,24-25H,3-4,6-8,11H2,1-2H3,(H,26,27)/t14-,17-,18-,19-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 427.45 g/mol, XLogP of 0.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 158730573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).