[(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

C28H38F2N3O10P — CID 157410758

IUPAC[(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
SMILESCC[NH+](CC)CC.Cc1cc(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/C22H23F2N2O10P.C6H15N/c1-11-5-12(2)18-13(6-11)7-15(35-18)9-33-17(27)8-14-3-4-26(21(29)25-14)20-22(23,24)19(28)16(36-20)10-34-37(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
InChIKeyBOGLELLQFYECHN-GJYOXNSLSA-N
MW645.59 g/mol
LogP1.19
Rot. Bonds11

About [(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

[(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 (PubChem CID 157410758) has the molecular formula C28H38F2N3O10P and a molecular weight of 645.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157410758
Molecular FormulaC28H38F2N3O10P
Molecular Weight645.59 g/mol
Exact Mass645.23
IUPAC Name[(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
SMILESCC[NH+](CC)CC.Cc1cc(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/C22H23F2N2O10P.C6H15N/c1-11-5-12(2)18-13(6-11)7-15(35-18)9-33-17(27)8-14-3-4-26(21(29)25-14)20-22(23,24)19(28)16(36-20)10-34-37(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
InChIKeyBOGLELLQFYECHN-GJYOXNSLSA-N
XLogP1.19
TPSA177.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.59
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;triethylazanium
CID 172642442
N-benzoyl-[[(2R,3R)-4,4-difluoro-3-hydroxy-5-[4-[2-[[7-(hydroxymethyl)-5-methoxy-1-benzofuran-2-yl]methoxy]-2-oxoethyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
CID 163670697
[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
[3-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-oxopropyl] 3-(tert-butylamino)propanoate
CID 157133311
(5,7-dimethyl-1-benzofuran-2-yl)methyl N-[1-[(2R,4R)-3,3-difluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 175091650
trisodium;[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 175663004
N-acetyl-[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[4-(2-methylpropyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphonamidic acid
CID 163592550
4-amino-1-[5-[[(benzylamino)-[(2-methylphenyl)methoxy]phosphoryl]oxymethyl]-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 76555678
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 58364912
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[NH+](CC)CC.Cc1cc(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)-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?
The InChIKey is BOGLELLQFYECHN-GJYOXNSLSA-N. The full InChI is InChI=1S/C22H23F2N2O10P.C6H15N/c1-11-5-12(2)18-13(6-11)7-15(35-18)9-33-17(27)8-14-3-4-26(21(29)25-14)20-22(23,24)19(28)16(36-20)10-34-37(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.
What are the key properties of [(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?
[(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 has a molecular weight of 645.59 g/mol, XLogP of 1.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157410758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).