[(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C29H33F3IN5O11 — CID 157231404

IUPAC[(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(C#CC/N=C/OC(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(C)=O.CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1OC(C)=O
InChIInChI=1S/C17H18F3N3O6.C12H15IN2O5/c1-3-12-13(28-10(2)24)7-14(29-12)23-8-11(15(25)22-16(23)26)5-4-6-21-9-27-17(18,19)20;1-3-8-9(19-6(2)16)4-10(20-8)15-5-7(13)11(17)14-12(15)18/h8-9,12-14H,3,6-7H2,1-2H3,(H,22,25,26);5,8-10H,3-4H2,1-2H3,(H,14,17,18)/b21-9+;/t12-,13-,14-;8-,9-,10-/m11/s1
InChIKeyAUDLKRCTIGTHEH-MBPQLXDWSA-N
MW811.50 g/mol
LogP1.85
Rot. Bonds8

About [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 157231404) has the molecular formula C29H33F3IN5O11 and a molecular weight of 811.50 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID157231404
Molecular FormulaC29H33F3IN5O11
Molecular Weight811.50 g/mol
Exact Mass811.12
IUPAC Name[(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(C#CC/N=C/OC(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(C)=O.CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1OC(C)=O
InChIInChI=1S/C17H18F3N3O6.C12H15IN2O5/c1-3-12-13(28-10(2)24)7-14(29-12)23-8-11(15(25)22-16(23)26)5-4-6-21-9-27-17(18,19)20;1-3-8-9(19-6(2)16)4-10(20-8)15-5-7(13)11(17)14-12(15)18/h8-9,12-14H,3,6-7H2,1-2H3,(H,22,25,26);5,8-10H,3-4H2,1-2H3,(H,14,17,18)/b21-9+;/t12-,13-,14-;8-,9-,10-/m11/s1
InChIKeyAUDLKRCTIGTHEH-MBPQLXDWSA-N
XLogP1.85
TPSA202.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.50
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate 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

[(2R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate
CID 59149053
[3-acetyloxy-5-[2,4-dioxo-5-(3-oxoprop-1-ynyl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 154722100
[(2R,3S,5R)-3-acetyloxy-5-[5-(2-bromoethynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 68942558
[(2R,3S,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate;bis(2,2,2-trifluoroacetic acid)
CID 121333214
[(2R,3S,5R)-3-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 18648376
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
1-[(2R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 70996457
[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 10092318
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
[(2R,3S,5R)-3-acetyloxy-5-[5-(butyliminomethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 102155594

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 157231404) is [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(C#CC/N=C/OC(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(C)=O.CC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is AUDLKRCTIGTHEH-MBPQLXDWSA-N. The full InChI is InChI=1S/C17H18F3N3O6.C12H15IN2O5/c1-3-12-13(28-10(2)24)7-14(29-12)23-8-11(15(25)22-16(23)26)5-4-6-21-9-27-17(18,19)20;1-3-8-9(19-6(2)16)4-10(20-8)15-5-7(13)11(17)14-12(15)18/h8-9,12-14H,3,6-7H2,1-2H3,(H,22,25,26);5,8-10H,3-4H2,1-2H3,(H,14,17,18)/b21-9+;/t12-,13-,14-;8-,9-,10-/m11/s1.
What are the key properties of [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 811.50 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[2,4-dioxo-5-[3-(trifluoromethoxymethylideneamino)prop-1-ynyl]pyrimidin-1-yl]-2-ethyloxolan-3-yl] acetate;[(2R,3R,5R)-2-ethyl-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 157231404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).