[(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

C28H38F2N3O11P — CID 159011525

IUPAC[(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
SMILESCC[NH+](CC)CC.[2H]C([2H])([2H])Oc1cc(C)c2oc(COC(=O)Cc3ccn([C@@H]4O[C@H](COP(=O)([O-])O)[C@@H](O)C4(F)F)c(=O)n3)cc2c1
InChIInChI=1S/C22H23F2N2O11P.C6H15N/c1-11-5-14(33-2)6-12-7-15(36-18(11)12)9-34-17(27)8-13-3-4-26(21(29)25-13)20-22(23,24)19(28)16(37-20)10-35-38(30,31)32;1-4-7(5-2)6-3/h3-7,16,19-20,28H,8-10H2,1-2H3,(H2,30,31,32);4-6H2,1-3H3/t16-,19-,20-;/m1./s1/i2D3;
InChIKeyJSNXKEAVUMBAMU-RNXDNGBESA-N
MW664.61 g/mol
LogP0.89
Rot. Bonds13

About [(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

[(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 (PubChem CID 159011525) has the molecular formula C28H38F2N3O11P and a molecular weight of 664.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159011525
Molecular FormulaC28H38F2N3O11P
Molecular Weight664.61 g/mol
Exact Mass664.24
IUPAC Name[(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
SMILESCC[NH+](CC)CC.[2H]C([2H])([2H])Oc1cc(C)c2oc(COC(=O)Cc3ccn([C@@H]4O[C@H](COP(=O)([O-])O)[C@@H](O)C4(F)F)c(=O)n3)cc2c1
InChIInChI=1S/C22H23F2N2O11P.C6H15N/c1-11-5-14(33-2)6-12-7-15(36-18(11)12)9-34-17(27)8-13-3-4-26(21(29)25-13)20-22(23,24)19(28)16(37-20)10-35-38(30,31)32;1-4-7(5-2)6-3/h3-7,16,19-20,28H,8-10H2,1-2H3,(H2,30,31,32);4-6H2,1-3H3/t16-,19-,20-;/m1./s1/i2D3;
InChIKeyJSNXKEAVUMBAMU-RNXDNGBESA-N
XLogP0.89
TPSA187.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.61
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[NH+](CC)CC.[2H]C([2H])([2H])Oc1cc(C)c2oc(COC(=O)Cc3ccn([C@@H]4O[C@H](COP(=O)([O-])O)[C@@H](O)C4(F)F)c(=O)n3)cc2c1.
What is the InChIKey of [(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?
The InChIKey is JSNXKEAVUMBAMU-RNXDNGBESA-N. The full InChI is InChI=1S/C22H23F2N2O11P.C6H15N/c1-11-5-14(33-2)6-12-7-15(36-18(11)12)9-34-17(27)8-13-3-4-26(21(29)25-13)20-22(23,24)19(28)16(37-20)10-35-38(30,31)32;1-4-7(5-2)6-3/h3-7,16,19-20,28H,8-10H2,1-2H3,(H2,30,31,32);4-6H2,1-3H3/t16-,19-,20-;/m1./s1/i2D3;.
What are the key properties of [(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?
[(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 has a molecular weight of 664.61 g/mol, XLogP of 0.89, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159011525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).