(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

C22H22F2N2O8 — CID 149459348

IUPAC(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
SMILESCOc1cc(C)cc2cc(COC(=O)Cc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)oc12
InChIInChI=1S/C22H22F2N2O8/c1-11-5-12-7-14(33-18(12)15(6-11)31-2)10-32-17(28)8-13-3-4-26(21(30)25-13)20-22(23,24)19(29)16(9-27)34-20/h3-7,16,19-20,27,29H,8-10H2,1-2H3/t16-,19-,20-/m1/s1
InChIKeyYZFCLUCFGJBGJX-NSISKUIASA-N
MW480.42 g/mol
LogP1.48
Rot. Bonds7

About (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate

(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (PubChem CID 149459348) has the molecular formula C22H22F2N2O8 and a molecular weight of 480.42 g/mol. Its IUPAC name is (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.

Molecular Properties

Compound Name(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
PubChem CID149459348
Molecular FormulaC22H22F2N2O8
Molecular Weight480.42 g/mol
Exact Mass480.13
IUPAC Name(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
SMILESCOc1cc(C)cc2cc(COC(=O)Cc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)oc12
InChIInChI=1S/C22H22F2N2O8/c1-11-5-12-7-14(33-18(12)15(6-11)31-2)10-32-17(28)8-13-3-4-26(21(30)25-13)20-22(23,24)19(29)16(9-27)34-20/h3-7,16,19-20,27,29H,8-10H2,1-2H3/t16-,19-,20-/m1/s1
InChIKeyYZFCLUCFGJBGJX-NSISKUIASA-N
XLogP1.48
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,5R)-5-[4-[2-[(5,7-dimethyl-1-benzofuran-2-yl)methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 157410758
benzyl (2S)-2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methyl-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 163631151
[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-methyl-5-(trideuteriomethoxy)-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 159011525
[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methyl 2-[1-[(2R,4R,5S)-5-[[benzamido(hydroxy)phosphinothioyl]oxymethyl]-3,3-difluoro-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]acetate
CID 163724344
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methoxy-5-methylbenzamide
CID 161308061
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,5-dimethoxy-4-methylbenzamide
CID 161308062
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[2-(2,6-dimethyl-3-pyridinyl)-2-oxoethyl]pyrimidin-2-one
CID 162205815
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
N-[1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3,4,5-trimethoxybenzamide
CID 144625625
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The IUPAC name of (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate (CID 149459348) is (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate.
What is the SMILES notation for (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The canonical SMILES for (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is COc1cc(C)cc2cc(COC(=O)Cc3ccn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c(=O)n3)oc12.
What is the InChIKey of (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
The InChIKey is YZFCLUCFGJBGJX-NSISKUIASA-N. The full InChI is InChI=1S/C22H22F2N2O8/c1-11-5-12-7-14(33-18(12)15(6-11)31-2)10-32-17(28)8-13-3-4-26(21(30)25-13)20-22(23,24)19(29)16(9-27)34-20/h3-7,16,19-20,27,29H,8-10H2,1-2H3/t16-,19-,20-/m1/s1.
What are the key properties of (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate?
(7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate has a molecular weight of 480.42 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-5-methyl-1-benzofuran-2-yl)methyl 2-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]acetate is sourced from PubChem (CID 149459348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).