1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione

C9H11ClN2O5S — CID 10424561

IUPAC1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2COC(CO)(CO)S2)cc1Cl
InChIInChI=1S/C9H11ClN2O5S/c10-5-1-12(8(16)11-7(5)15)6-2-17-9(3-13,4-14)18-6/h1,6,13-14H,2-4H2,(H,11,15,16)/t6-/m1/s1
InChIKeyAFQABVFJEIOTBR-ZCFIWIBFSA-N
MW294.72 g/mol
LogP-0.87
Rot. Bonds3

About 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione

1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione (PubChem CID 10424561) has the molecular formula C9H11ClN2O5S and a molecular weight of 294.72 g/mol. Its IUPAC name is 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione
PubChem CID10424561
Molecular FormulaC9H11ClN2O5S
Molecular Weight294.72 g/mol
Exact Mass294.01
IUPAC Name1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2COC(CO)(CO)S2)cc1Cl
InChIInChI=1S/C9H11ClN2O5S/c10-5-1-12(8(16)11-7(5)15)6-2-17-9(3-13,4-14)18-6/h1,6,13-14H,2-4H2,(H,11,15,16)/t6-/m1/s1
InChIKeyAFQABVFJEIOTBR-ZCFIWIBFSA-N
XLogP-0.87
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10588705
5-chloro-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10802590
5-chloro-1-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14885922
1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 121487278
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
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-[5-(difluoromethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123912027
(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 178018301
5-chloro-1-[(2R,4S,5R)-5-[deuterio(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 121487302
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 14410723
[(2R,3R,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 87409732

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione (CID 10424561) is 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2COC(CO)(CO)S2)cc1Cl.
What is the InChIKey of 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione?
The InChIKey is AFQABVFJEIOTBR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11ClN2O5S/c10-5-1-12(8(16)11-7(5)15)6-2-17-9(3-13,4-14)18-6/h1,6,13-14H,2-4H2,(H,11,15,16)/t6-/m1/s1.
What are the key properties of 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione?
1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione has a molecular weight of 294.72 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 10424561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).