5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C13H14BrFN2O7 — CID 66792987

IUPAC5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(=O)[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C13H14BrFN2O7/c1-5(19)12(15)9(21)8(4-18)24-13(12,6(2)20)17-3-7(14)10(22)16-11(17)23/h3,8-9,18,21H,4H2,1-2H3,(H,16,22,23)/t8-,9-,12-,13-/m1/s1
InChIKeyJKUHGAZZRALYBB-NRMKKVEVSA-N
MW409.16 g/mol
LogP-1.41
Rot. Bonds4

About 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 66792987) has the molecular formula C13H14BrFN2O7 and a molecular weight of 409.16 g/mol. Its IUPAC name is 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID66792987
Molecular FormulaC13H14BrFN2O7
Molecular Weight409.16 g/mol
Exact Mass408.00
IUPAC Name5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(=O)[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C13H14BrFN2O7/c1-5(19)12(15)9(21)8(4-18)24-13(12,6(2)20)17-3-7(14)10(22)16-11(17)23/h3,8-9,18,21H,4H2,1-2H3,(H,16,22,23)/t8-,9-,12-,13-/m1/s1
InChIKeyJKUHGAZZRALYBB-NRMKKVEVSA-N
XLogP-1.41
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.16
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
(2S,3R,4S,5R)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2,3-dicarbonyl bromide
CID 141055606
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 14034345
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
(2R,3R,4R,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674778
5-fluoro-1-[(2S,3R,4S,5R)-2-hexanoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 154304601
5-bromo-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 121487405
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-methyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-bromopyrimidine-2,4-dione
CID 175677299
5-hydroxy-1-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 150913163
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 154167761
5-bromo-1-(3-methylbut-2-enyl)pyrimidine-2,4-dione
CID 63779091

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 66792987) is 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(=O)[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C(C)=O)n1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is JKUHGAZZRALYBB-NRMKKVEVSA-N. The full InChI is InChI=1S/C13H14BrFN2O7/c1-5(19)12(15)9(21)8(4-18)24-13(12,6(2)20)17-3-7(14)10(22)16-11(17)23/h3,8-9,18,21H,4H2,1-2H3,(H,16,22,23)/t8-,9-,12-,13-/m1/s1.
What are the key properties of 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 409.16 g/mol, XLogP of -1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,3R,4R,5R)-2,3-diacetyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 66792987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).