[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C19H25F2N3O6 — CID 118012919

IUPAC[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H25F2N3O6/c1-6-18(9-28-13(25)10(2)3)15(29-14(26)11(4)5)19(20,21)16(30-18)24-8-7-12(22)23-17(24)27/h6-8,10-11,15-16H,1,9H2,2-5H3,(H2,22,23,27)/t15-,16-,18-/m1/s1
InChIKeyWPXIHTOOZKCILO-JFIYKMOQSA-N
MW429.42 g/mol
LogP1.68
Rot. Bonds7

About [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 118012919) has the molecular formula C19H25F2N3O6 and a molecular weight of 429.42 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID118012919
Molecular FormulaC19H25F2N3O6
Molecular Weight429.42 g/mol
Exact Mass429.17
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESC=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C19H25F2N3O6/c1-6-18(9-28-13(25)10(2)3)15(29-14(26)11(4)5)19(20,21)16(30-18)24-8-7-12(22)23-17(24)27/h6-8,10-11,15-16H,1,9H2,2-5H3,(H2,22,23,27)/t15-,16-,18-/m1/s1
InChIKeyWPXIHTOOZKCILO-JFIYKMOQSA-N
XLogP1.68
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate 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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129149400
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 129147954
4-amino-1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-3,3-difluorooxolan-2-yl]pyrimidin-2-one
CID 175677908
[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 78042386
[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 123230973
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-propa-1,2-dienyloxolan-2-yl]pyrimidin-2-one
CID 175677862
[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethenyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 178041207
[6-(2-amino-6-oxo-1H-purin-9-yl)-3-ethenyl-5-fluoro-4-(2-methylpropanoyloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 2-methylpropanoate
CID 137160891
[4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 67088734
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-4-methyl-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;hydrochloride
CID 16747661
[(4R,6R,7S)-4-(4-amino-2-oxopyrimidin-1-yl)-7-(2-methylpropanoyloxy)-5-oxaspiro[2.4]heptan-6-yl]methyl 2-methylpropanoate
CID 44543416
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]pyrimidin-2-one
CID 118012956

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 118012919) is [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is C=C[C@]1(COC(=O)C(C)C)O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is WPXIHTOOZKCILO-JFIYKMOQSA-N. The full InChI is InChI=1S/C19H25F2N3O6/c1-6-18(9-28-13(25)10(2)3)15(29-14(26)11(4)5)19(20,21)16(30-18)24-8-7-12(22)23-17(24)27/h6-8,10-11,15-16H,1,9H2,2-5H3,(H2,22,23,27)/t15-,16-,18-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 429.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4,4-difluoro-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 118012919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).