(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid

C15H20N2O9 — CID 154954348

IUPAC(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
SMILESNC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](O)CC(=O)O)[C@@H](O)[C@H]2O)C=CC1
InChIInChI=1S/C15H20N2O9/c16-13(23)7-2-1-3-17(5-7)14-12(22)11(21)9(26-14)6-25-15(24)8(18)4-10(19)20/h1,3,5,8-9,11-12,14,18,21-22H,2,4,6H2,(H2,16,23)(H,19,20)/t8-,9+,11+,12+,14+/m0/s1
InChIKeyNJJRGPCDVXVNDC-XKYXEJCGSA-N
MW372.33 g/mol
LogP-2.60
Rot. Bonds7

About (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid

(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid (PubChem CID 154954348) has the molecular formula C15H20N2O9 and a molecular weight of 372.33 g/mol. Its IUPAC name is (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
PubChem CID154954348
Molecular FormulaC15H20N2O9
Molecular Weight372.33 g/mol
Exact Mass372.12
IUPAC Name(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
SMILESNC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](O)CC(=O)O)[C@@H](O)[C@H]2O)C=CC1
InChIInChI=1S/C15H20N2O9/c16-13(23)7-2-1-3-17(5-7)14-12(22)11(21)9(26-14)6-25-15(24)8(18)4-10(19)20/h1,3,5,8-9,11-12,14,18,21-22H,2,4,6H2,(H2,16,23)(H,19,20)/t8-,9+,11+,12+,14+/m0/s1
InChIKeyNJJRGPCDVXVNDC-XKYXEJCGSA-N
XLogP-2.60
TPSA179.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 5-2.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162479619
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 145307280
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
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 161300667
(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
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;hydron
CID 87151833

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid?
The IUPAC name of (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) is (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid is NC(=O)C1=CN([C@@H]2O[C@H](COC(=O)[C@@H](O)CC(=O)O)[C@@H](O)[C@H]2O)C=CC1.
What is the InChIKey of (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid?
The InChIKey is NJJRGPCDVXVNDC-XKYXEJCGSA-N. The full InChI is InChI=1S/C15H20N2O9/c16-13(23)7-2-1-3-17(5-7)14-12(22)11(21)9(26-14)6-25-15(24)8(18)4-10(19)20/h1,3,5,8-9,11-12,14,18,21-22H,2,4,6H2,(H2,16,23)(H,19,20)/t8-,9+,11+,12+,14+/m0/s1.
What are the key properties of (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid?
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 372.33 g/mol, XLogP of -2.60, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 154954348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).