5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

C9H8BrClF2N2O4 — CID 121487405

IUPAC5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CCl)[C@@H](O)C2(F)F)cc1Br
InChIInChI=1S/C9H8BrClF2N2O4/c10-3-2-15(8(18)14-6(3)17)7-9(12,13)5(16)4(1-11)19-7/h2,4-5,7,16H,1H2,(H,14,17,18)/t4-,5-,7-/m1/s1
InChIKeyNMVQFCQYVKNJRF-WYDQCIBASA-N
MW361.53 g/mol
LogP0.43
Rot. Bonds2

About 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione

5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 121487405) has the molecular formula C9H8BrClF2N2O4 and a molecular weight of 361.53 g/mol. Its IUPAC name is 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
PubChem CID121487405
Molecular FormulaC9H8BrClF2N2O4
Molecular Weight361.53 g/mol
Exact Mass359.93
IUPAC Name5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CCl)[C@@H](O)C2(F)F)cc1Br
InChIInChI=1S/C9H8BrClF2N2O4/c10-3-2-15(8(18)14-6(3)17)7-9(12,13)5(16)4(1-11)19-7/h2,4-5,7,16H,1H2,(H,14,17,18)/t4-,5-,7-/m1/s1
InChIKeyNMVQFCQYVKNJRF-WYDQCIBASA-N
XLogP0.43
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
[(2S,3R,5R)-4,4-difluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 175676207
diazanium;5-[(E)-2-bromoethenyl]-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(phosphonatomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175676209
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
1-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174114354
4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 170898620
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione (CID 121487405) is 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CCl)[C@@H](O)C2(F)F)cc1Br.
What is the InChIKey of 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NMVQFCQYVKNJRF-WYDQCIBASA-N. The full InChI is InChI=1S/C9H8BrClF2N2O4/c10-3-2-15(8(18)14-6(3)17)7-9(12,13)5(16)4(1-11)19-7/h2,4-5,7,16H,1H2,(H,14,17,18)/t4-,5-,7-/m1/s1.
What are the key properties of 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 361.53 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 121487405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).