4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

C17H17F3N3O6PS — CID 118299609

IUPAC4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C17H17F3N3O6PS/c18-12-13(24)17(15(19)20,28-14(12)23-6-5-11(21)22-16(23)25)8-27-30(31)26-7-9-3-1-2-4-10(9)29-30/h1-6,12-15,24H,7-8H2,(H2,21,22,25)/t12-,13+,14-,17-,30?/m1/s1
InChIKeyWXUMUZWQIITNON-ZWKIMUNMSA-N
MW479.37 g/mol
LogP1.91
Rot. Bonds5

About 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 118299609) has the molecular formula C17H17F3N3O6PS and a molecular weight of 479.37 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID118299609
Molecular FormulaC17H17F3N3O6PS
Molecular Weight479.37 g/mol
Exact Mass479.05
IUPAC Name4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C17H17F3N3O6PS/c18-12-13(24)17(15(19)20,28-14(12)23-6-5-11(21)22-16(23)25)8-27-30(31)26-7-9-3-1-2-4-10(9)29-30/h1-6,12-15,24H,7-8H2,(H2,21,22,25)/t12-,13+,14-,17-,30?/m1/s1
InChIKeyWXUMUZWQIITNON-ZWKIMUNMSA-N
XLogP1.91
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(2R,3S,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 118299701
4-amino-1-[5-(difluoromethyl)-3,3-difluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 123517765
4-amino-1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 122419424
1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 118302494
5-chloro-1-[(2R,3R,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 118302544
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 162594800
4-amino-1-[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162596169
4-amino-1-[5-[bis(4-methoxyphenoxy)phosphinothioyloxymethyl]-5-(difluoromethyl)-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 123660501
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphinothioyl]amino]propanoate
CID 118299604
1-[(2R,3S,5S)-5-(difluoromethyl)-4,4-difluoro-3-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-fluoropyridine-2,4-dione
CID 161272338
2-amino-9-[(2R,3S,4S,5R)-5-(difluoromethyl)-3,4-dihydroxy-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 136987295
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 118596007

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 118299609) is 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is Nc1ccn([C@@H]2O[C@@](COP3(=S)OCc4ccccc4O3)(C(F)F)[C@@H](O)[C@H]2F)c(=O)n1.
What is the InChIKey of 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is WXUMUZWQIITNON-ZWKIMUNMSA-N. The full InChI is InChI=1S/C17H17F3N3O6PS/c18-12-13(24)17(15(19)20,28-14(12)23-6-5-11(21)22-16(23)25)8-27-30(31)26-7-9-3-1-2-4-10(9)29-30/h1-6,12-15,24H,7-8H2,(H2,21,22,25)/t12-,13+,14-,17-,30?/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 479.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4R,5R)-5-(difluoromethyl)-3-fluoro-4-hydroxy-5-[(2-sulfanylidene-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 118299609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).