(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid

C9H9ClN2O6 — CID 178018301

IUPAC(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C9H9ClN2O6/c10-3-2-12(9(17)11-7(3)14)5-1-4(13)6(18-5)8(15)16/h2,4-6,13H,1H2,(H,15,16)(H,11,14,17)/t4-,5-,6-/m0/s1
InChIKeyYWEHQYWOVAUVJX-ZLUOBGJFSA-N
MW276.63 g/mol
LogP-1.08
Rot. Bonds2

About (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid

(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid (PubChem CID 178018301) has the molecular formula C9H9ClN2O6 and a molecular weight of 276.63 g/mol. Its IUPAC name is (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
PubChem CID178018301
Molecular FormulaC9H9ClN2O6
Molecular Weight276.63 g/mol
Exact Mass276.01
IUPAC Name(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C9H9ClN2O6/c10-3-2-12(9(17)11-7(3)14)5-1-4(13)6(18-5)8(15)16/h2,4-6,13H,1H2,(H,15,16)(H,11,14,17)/t4-,5-,6-/m0/s1
InChIKeyYWEHQYWOVAUVJX-ZLUOBGJFSA-N
XLogP-1.08
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.63
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid with MolForge

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Related Compounds

(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 121487278
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 14430116
5-chloro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57172100
5-chloro-1-[(2R,4S,5R)-5-[deuterio(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 121487302
5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
5-chloro-1-[(2S)-2,3-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 178018403
5-chloro-1-[(2R,5S)-5-[fluoro(hydroxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 69173347
5-fluoro-1-(4-hydroxy-5-pentanoyloxolan-2-yl)pyrimidine-2,4-dione
CID 91248625
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid (CID 178018301) is (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
The InChIKey is YWEHQYWOVAUVJX-ZLUOBGJFSA-N. The full InChI is InChI=1S/C9H9ClN2O6/c10-3-2-12(9(17)11-7(3)14)5-1-4(13)6(18-5)8(15)16/h2,4-6,13H,1H2,(H,15,16)(H,11,14,17)/t4-,5-,6-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid?
(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid has a molecular weight of 276.63 g/mol, XLogP of -1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 178018301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).