1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione

C13H12ClFN2O5 — CID 145393336

IUPAC1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1[C@@H]1OC([C@H](C)O)=C(O)C1(F)C#CCl
InChIInChI=1S/C13H12ClFN2O5/c1-6-5-8(19)16-12(21)17(6)11-13(15,3-4-14)10(20)9(22-11)7(2)18/h5,7,11,18,20H,1-2H3,(H,16,19,21)/t7-,11+,13?/m0/s1
InChIKeySXPYYMFBRUTGLC-OIQCWEDUSA-N
MW330.70 g/mol
LogP0.43
Rot. Bonds2

About 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione

1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 145393336) has the molecular formula C13H12ClFN2O5 and a molecular weight of 330.70 g/mol. Its IUPAC name is 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione
PubChem CID145393336
Molecular FormulaC13H12ClFN2O5
Molecular Weight330.70 g/mol
Exact Mass330.04
IUPAC Name1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1[C@@H]1OC([C@H](C)O)=C(O)C1(F)C#CCl
InChIInChI=1S/C13H12ClFN2O5/c1-6-5-8(19)16-12(21)17(6)11-13(15,3-4-14)10(20)9(22-11)7(2)18/h5,7,11,18,20H,1-2H3,(H,16,19,21)/t7-,11+,13?/m0/s1
InChIKeySXPYYMFBRUTGLC-OIQCWEDUSA-N
XLogP0.43
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.70
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione (CID 145393336) is 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione is Cc1cc(=O)[nH]c(=O)n1[C@@H]1OC([C@H](C)O)=C(O)C1(F)C#CCl.
What is the InChIKey of 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione?
The InChIKey is SXPYYMFBRUTGLC-OIQCWEDUSA-N. The full InChI is InChI=1S/C13H12ClFN2O5/c1-6-5-8(19)16-12(21)17(6)11-13(15,3-4-14)10(20)9(22-11)7(2)18/h5,7,11,18,20H,1-2H3,(H,16,19,21)/t7-,11+,13?/m0/s1.
What are the key properties of 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione?
1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 330.70 g/mol, XLogP of 0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 145393336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).