2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium

C22H29FN2O7PS2+ — CID 121404652

IUPAC2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
SMILESCC(C)(C)SSc1ccccc1CCO[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C22H28FN2O7PS2/c1-21(2,3)35-34-16-8-6-5-7-14(16)10-12-30-33(29)31-13-15-18(27)22(4,23)19(32-15)25-11-9-17(26)24-20(25)28/h5-9,11,15,18-19,27H,10,12-13H2,1-4H3/p+1/t15-,18-,19-,22-/m1/s1
InChIKeyRLLZPFGYFIDCJV-CIVUBGFFSA-O
MW547.59 g/mol
LogP4.00
Rot. Bonds10

About 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium

2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 121404652) has the molecular formula C22H29FN2O7PS2+ and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

Compound Name2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
PubChem CID121404652
Molecular FormulaC22H29FN2O7PS2+
Molecular Weight547.59 g/mol
Exact Mass547.11
IUPAC Name2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
SMILESCC(C)(C)SSc1ccccc1CCO[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C22H28FN2O7PS2/c1-21(2,3)35-34-16-8-6-5-7-14(16)10-12-30-33(29)31-13-15-18(27)22(4,23)19(32-15)25-11-9-17(26)24-20(25)28/h5-9,11,15,18-19,27H,10,12-13H2,1-4H3/p+1/t15-,18-,19-,22-/m1/s1
InChIKeyRLLZPFGYFIDCJV-CIVUBGFFSA-O
XLogP4.00
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 121404624
[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 134221087
[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy thiohypoiodite
CID 144807349
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123991489
[[(2S)-1-cyclobutyloxy-1-oxopropan-2-yl]amino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 154930099
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
[[1-(2,2-difluoroethoxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 87401423
1-[(2R,4S,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59149391
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-phenoxyamino]-oxophosphanium
CID 87402027
[[1-(1,3-difluoropropan-2-yloxy)-1-oxopropan-2-yl]-phenoxyamino]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 87402219
1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 158643331

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?
The IUPAC name of 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium (CID 121404652) is 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium.
What is the SMILES notation for 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?
The canonical SMILES for 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium is CC(C)(C)SSc1ccccc1CCO[P+](=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O.
What is the InChIKey of 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?
The InChIKey is RLLZPFGYFIDCJV-CIVUBGFFSA-O. The full InChI is InChI=1S/C22H28FN2O7PS2/c1-21(2,3)35-34-16-8-6-5-7-14(16)10-12-30-33(29)31-13-15-18(27)22(4,23)19(32-15)25-11-9-17(26)24-20(25)28/h5-9,11,15,18-19,27H,10,12-13H2,1-4H3/p+1/t15-,18-,19-,22-/m1/s1.
What are the key properties of 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?
2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 547.59 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 121404652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).