3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C17H19ClN2O6 — CID 149438020

IUPAC3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1CCc1ccccc1Cl
InChIInChI=1S/C17H19ClN2O6/c18-11-4-2-1-3-10(11)5-7-19-13(22)6-8-20(17(19)25)16-15(24)14(23)12(9-21)26-16/h1-4,6,8,12,14-16,21,23-24H,5,7,9H2/t12-,14+,15+,16-/m1/s1
InChIKeyYVEQQAUCBSNBEP-SYAUCNOPSA-N
MW382.80 g/mol
LogP-0.48
Rot. Bonds5

About 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 149438020) has the molecular formula C17H19ClN2O6 and a molecular weight of 382.80 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID149438020
Molecular FormulaC17H19ClN2O6
Molecular Weight382.80 g/mol
Exact Mass382.09
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1CCc1ccccc1Cl
InChIInChI=1S/C17H19ClN2O6/c18-11-4-2-1-3-10(11)5-7-19-13(22)6-8-20(17(19)25)16-15(24)14(23)12(9-21)26-16/h1-4,6,8,12,14-16,21,23-24H,5,7,9H2/t12-,14+,15+,16-/m1/s1
InChIKeyYVEQQAUCBSNBEP-SYAUCNOPSA-N
XLogP-0.48
TPSA113.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 147585506
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 86288214
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(2-methylphenyl)methyl]pyrimidine-2,4-dione
CID 10337796
3-[(4-chlorophenyl)methyl]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875366
[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855177
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 140855146
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(5-phenylfuran-2-yl)methyl]pyrimidine-2,4-dione
CID 134383848
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59243561
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855135
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-sulfanylpyrimidine-2,4-dione
CID 150353444
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-[(6-phenyl-2-pyridinyl)methyl]pyrimidine-2,4-dione
CID 142312351

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 149438020) is 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1CCc1ccccc1Cl.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YVEQQAUCBSNBEP-SYAUCNOPSA-N. The full InChI is InChI=1S/C17H19ClN2O6/c18-11-4-2-1-3-10(11)5-7-19-13(22)6-8-20(17(19)25)16-15(24)14(23)12(9-21)26-16/h1-4,6,8,12,14-16,21,23-24H,5,7,9H2/t12-,14+,15+,16-/m1/s1.
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 382.80 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 149438020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).