5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C11H15ClN2O6 — CID 57121645

IUPAC5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1C(O)CCl
InChIInChI=1S/C11H15ClN2O6/c12-2-7(17)5-3-14(11(19)13-10(5)18)9-1-6(16)8(4-15)20-9/h3,6-9,15-17H,1-2,4H2,(H,13,18,19)/t6?,7?,8-,9-/m0/s1
InChIKeyKXTWFGFHGZIREH-PEBLOWIWSA-N
MW306.70 g/mol
LogP-1.55
Rot. Bonds4

About 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 57121645) has the molecular formula C11H15ClN2O6 and a molecular weight of 306.70 g/mol. Its IUPAC name is 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID57121645
Molecular FormulaC11H15ClN2O6
Molecular Weight306.70 g/mol
Exact Mass306.06
IUPAC Name5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1C(O)CCl
InChIInChI=1S/C11H15ClN2O6/c12-2-7(17)5-3-14(11(19)13-10(5)18)9-1-6(16)8(4-15)20-9/h3,6-9,15-17H,1-2,4H2,(H,13,18,19)/t6?,7?,8-,9-/m0/s1
InChIKeyKXTWFGFHGZIREH-PEBLOWIWSA-N
XLogP-1.55
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57147365
5-(1-aminoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydroiodide
CID 90663664
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
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
5-(1-bromo-2-fluoro-2-iodoethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271699
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
4-amino-5-(2-chloro-1-hydroxyethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 74433123
5-ethenyl-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89341494
5-[(1R)-1-azido-2-bromoethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121487125
[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]boronic acid
CID 57268431
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 57121645) is 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2CC(O)[C@H](CO)O2)cc1C(O)CCl.
What is the InChIKey of 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KXTWFGFHGZIREH-PEBLOWIWSA-N. The full InChI is InChI=1S/C11H15ClN2O6/c12-2-7(17)5-3-14(11(19)13-10(5)18)9-1-6(16)8(4-15)20-9/h3,6-9,15-17H,1-2,4H2,(H,13,18,19)/t6?,7?,8-,9-/m0/s1.
What are the key properties of 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 306.70 g/mol, XLogP of -1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-1-hydroxyethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57121645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).