1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

C11H12F4N2O5 — CID 70452843

IUPAC1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C(O)C(O)[C@H](CO)[C@H]2F)cc1C(F)(F)F
InChIInChI=1S/C11H12F4N2O5/c12-5-3(2-18)7(19)8(20)6(5)17-1-4(11(13,14)15)9(21)16-10(17)22/h1,3,5-8,18-20H,2H2,(H,16,21,22)/t3-,5-,6+,7?,8?/m1/s1
InChIKeyMFZDCWJJYRUZEK-LLWZDJHNSA-N
MW328.22 g/mol
LogP-1.22
Rot. Bonds2

About 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione

1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 70452843) has the molecular formula C11H12F4N2O5 and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID70452843
Molecular FormulaC11H12F4N2O5
Molecular Weight328.22 g/mol
Exact Mass328.07
IUPAC Name1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C(O)C(O)[C@H](CO)[C@H]2F)cc1C(F)(F)F
InChIInChI=1S/C11H12F4N2O5/c12-5-3(2-18)7(19)8(20)6(5)17-1-4(11(13,14)15)9(21)16-10(17)22/h1,3,5-8,18-20H,2H2,(H,16,21,22)/t3-,5-,6+,7?,8?/m1/s1
InChIKeyMFZDCWJJYRUZEK-LLWZDJHNSA-N
XLogP-1.22
TPSA115.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-iodo-1-[(1S,4R,5S)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 70453049
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione;methanol
CID 178033550
5-(2-bromoethenyl)-1-[(1R,4S,5R)-2,3,5-trihydroxy-4-(hydroxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 88675020
1-[(2R)-5,5-bis(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 174147547
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-2,4-dione
CID 22214244
1-[(4R)-4-hydroxy-5-methyloxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 138455897
1-[(2R,4S)-4-hydroxy-5-methylideneoxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 67785380
1-[2-fluoro-3,4-bis(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 67751450
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2,2,3,3,3-pentafluoropropyl)pyrimidine-2,4-dione
CID 23263688
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione (CID 70452843) is 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2C(O)C(O)[C@H](CO)[C@H]2F)cc1C(F)(F)F.
What is the InChIKey of 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is MFZDCWJJYRUZEK-LLWZDJHNSA-N. The full InChI is InChI=1S/C11H12F4N2O5/c12-5-3(2-18)7(19)8(20)6(5)17-1-4(11(13,14)15)9(21)16-10(17)22/h1,3,5-8,18-20H,2H2,(H,16,21,22)/t3-,5-,6+,7?,8?/m1/s1.
What are the key properties of 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione?
1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 328.22 g/mol, XLogP of -1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2-fluoro-4,5-dihydroxy-3-(hydroxymethyl)cyclopentyl]-5-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 70452843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).