2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione

C11H11ClFN3O5 — CID 167374890

IUPAC2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESC[C@H](O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@](F)(C#CCl)C1O
InChIInChI=1S/C11H11ClFN3O5/c1-5(17)7-8(19)11(13,2-3-12)9(21-7)16-10(20)15-6(18)4-14-16/h4-5,7-9,17,19H,1H3,(H,15,18,20)/t5-,7+,8?,9+,11+/m0/s1
InChIKeyRQDSULFABSRRGG-JTHUDOHNSA-N
MW319.68 g/mol
LogP-1.52
Rot. Bonds2

About 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione

2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione (PubChem CID 167374890) has the molecular formula C11H11ClFN3O5 and a molecular weight of 319.68 g/mol. Its IUPAC name is 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione
PubChem CID167374890
Molecular FormulaC11H11ClFN3O5
Molecular Weight319.68 g/mol
Exact Mass319.04
IUPAC Name2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione
SMILESC[C@H](O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@](F)(C#CCl)C1O
InChIInChI=1S/C11H11ClFN3O5/c1-5(17)7-8(19)11(13,2-3-12)9(21-7)16-10(20)15-6(18)4-14-16/h4-5,7-9,17,19H,1H3,(H,15,18,20)/t5-,7+,8?,9+,11+/m0/s1
InChIKeyRQDSULFABSRRGG-JTHUDOHNSA-N
XLogP-1.52
TPSA117.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.68
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one
CID 145393404
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374947
5-fluoro-1-[(2R,3R,5R)-3-fluoro-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374871
[[(1R)-1-[(2S,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(1R)-1-[(2S,3S,5R)-4-ethynyl-4-fluoro-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159004459
1-[(2R,3R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374815
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374926
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374885
2-amino-9-[(4S)-3-chloro-3-(2-chloroethynyl)-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]-1H-purin-6-one
CID 145393294
[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158083528
1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione
CID 145393336
[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate
CID 71542316
1-[(2R,3R,5R)-3-(2-chloroethynyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 167374911

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione (CID 167374890) is 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione is C[C@H](O)[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@@](F)(C#CCl)C1O.
What is the InChIKey of 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione?
The InChIKey is RQDSULFABSRRGG-JTHUDOHNSA-N. The full InChI is InChI=1S/C11H11ClFN3O5/c1-5(17)7-8(19)11(13,2-3-12)9(21-7)16-10(20)15-6(18)4-14-16/h4-5,7-9,17,19H,1H3,(H,15,18,20)/t5-,7+,8?,9+,11+/m0/s1.
What are the key properties of 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione?
2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione has a molecular weight of 319.68 g/mol, XLogP of -1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 167374890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).