(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde

C12H15ClN2O4 — CID 126759252

IUPAC(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde
SMILESCC[C@@]1(C=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)[C@@H]1C
InChIInChI=1S/C12H15ClN2O4/c1-3-12(6-16)7(2)9(13)10(19-12)15-5-4-8(17)14-11(15)18/h4-7,9-10H,3H2,1-2H3,(H,14,17,18)/t7-,9+,10+,12-/m0/s1
InChIKeyZFTCURGPWDWLLK-UYAIAHHASA-N
MW286.72 g/mol
LogP0.66
Rot. Bonds3

About (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde

(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde (PubChem CID 126759252) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde
PubChem CID126759252
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde
SMILESCC[C@@]1(C=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)[C@@H]1C
InChIInChI=1S/C12H15ClN2O4/c1-3-12(6-16)7(2)9(13)10(19-12)15-5-4-8(17)14-11(15)18/h4-7,9-10H,3H2,1-2H3,(H,14,17,18)/t7-,9+,10+,12-/m0/s1
InChIKeyZFTCURGPWDWLLK-UYAIAHHASA-N
XLogP0.66
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126759274
dipotassium;1-[(2R,3R,4R)-3-chloro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione;bis(1-[(2R,3R,4R)-3-chloro-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione);1-[(2R,3R,4R,5R)-3-chloro-5-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydride;methanol;oxido formate
CID 157063189
1-[(2S,5S)-3-chloro-5-ethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 59891166
1-[(3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126502403
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159954430
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolane-2-carbaldehyde;3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolane-2-carbaldehyde
CID 162219844
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
1-[(2R,4S)-5,5-diethyl-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 170212798
1-[(2R,3R,4R,5S)-4,5-bis(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 126578655
1-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
1-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121431962

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde?
The IUPAC name of (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde (CID 126759252) is (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde.
What is the SMILES notation for (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde?
The canonical SMILES for (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde is CC[C@@]1(C=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](Cl)[C@@H]1C.
What is the InChIKey of (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde?
The InChIKey is ZFTCURGPWDWLLK-UYAIAHHASA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-3-12(6-16)7(2)9(13)10(19-12)15-5-4-8(17)14-11(15)18/h4-7,9-10H,3H2,1-2H3,(H,14,17,18)/t7-,9+,10+,12-/m0/s1.
What are the key properties of (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde?
(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde has a molecular weight of 286.72 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-methyloxolane-2-carbaldehyde is sourced from PubChem (CID 126759252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).