1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C10H13FN2O6 — CID 158346563

IUPAC1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H]C([2H])(O)[C@@]1(F)O[C@@]([2H])(n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13FN2O6/c1-4-2-13(9(18)12-7(4)17)8-5(15)6(16)10(11,3-14)19-8/h2,5-6,8,14-16H,3H2,1H3,(H,12,17,18)/t5-,6+,8-,10-/m1/s1/i3D2,8D
InChIKeyZTXLGTUAJPORMM-AONBSPJHSA-N
MW279.24 g/mol
LogP-2.25
Rot. Bonds2

About 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 158346563) has the molecular formula C10H13FN2O6 and a molecular weight of 279.24 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID158346563
Molecular FormulaC10H13FN2O6
Molecular Weight279.24 g/mol
Exact Mass279.09
IUPAC Name1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H]C([2H])(O)[C@@]1(F)O[C@@]([2H])(n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13FN2O6/c1-4-2-13(9(18)12-7(4)17)8-5(15)6(16)10(11,3-14)19-8/h2,5-6,8,14-16H,3H2,1H3,(H,12,17,18)/t5-,6+,8-,10-/m1/s1/i3D2,8D
InChIKeyZTXLGTUAJPORMM-AONBSPJHSA-N
XLogP-2.25
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

[dideuterio-[(2S,3S,4R,5R)-5-deuterio-2-fluoro-5-(5-formyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] (2S)-2-amino-3-methylbutanoate
CID 157422702
1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158408234
[(2S,3S,4R,5R)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-deuterio-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 157405772
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-[dideuterio-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-5-[(6-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 161366405
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-2-deuterio-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-[dideuterio-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(8-methoxy-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158408232
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
1-[(2R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 163573079
1-[(2S,4R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166157772
1-[(2R,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11608809
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio-[(6,8-dimethyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 161052967

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 158346563) is 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is [2H]C([2H])(O)[C@@]1(F)O[C@@]([2H])(n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZTXLGTUAJPORMM-AONBSPJHSA-N. The full InChI is InChI=1S/C10H13FN2O6/c1-4-2-13(9(18)12-7(4)17)8-5(15)6(16)10(11,3-14)19-8/h2,5-6,8,14-16H,3H2,1H3,(H,12,17,18)/t5-,6+,8-,10-/m1/s1/i3D2,8D.
What are the key properties of 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 279.24 g/mol, XLogP of -2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 158346563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).