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

C10H13ClN2O5 — CID 121487278

IUPAC1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2CC(CO)[C@@H](CO)O2)cc1Cl
InChIInChI=1S/C10H13ClN2O5/c11-6-2-13(10(17)12-9(6)16)8-1-5(3-14)7(4-15)18-8/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5?,7-,8-/m1/s1
InChIKeyPOSIPYYJCLYVQB-UTGCGDCFSA-N
MW276.68 g/mol
LogP-0.92
Rot. Bonds3

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

1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione (PubChem CID 121487278) has the molecular formula C10H13ClN2O5 and a molecular weight of 276.68 g/mol. Its IUPAC name is 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
PubChem CID121487278
Molecular FormulaC10H13ClN2O5
Molecular Weight276.68 g/mol
Exact Mass276.05
IUPAC Name1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2CC(CO)[C@@H](CO)O2)cc1Cl
InChIInChI=1S/C10H13ClN2O5/c11-6-2-13(10(17)12-9(6)16)8-1-5(3-14)7(4-15)18-8/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5?,7-,8-/m1/s1
InChIKeyPOSIPYYJCLYVQB-UTGCGDCFSA-N
XLogP-0.92
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
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)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylphosphonic acid
CID 14859434
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 14410723
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione (CID 121487278) is 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2CC(CO)[C@@H](CO)O2)cc1Cl.
What is the InChIKey of 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The InChIKey is POSIPYYJCLYVQB-UTGCGDCFSA-N. The full InChI is InChI=1S/C10H13ClN2O5/c11-6-2-13(10(17)12-9(6)16)8-1-5(3-14)7(4-15)18-8/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5?,7-,8-/m1/s1.
What are the key properties of 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione has a molecular weight of 276.68 g/mol, XLogP of -0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 121487278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).