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

C23H18BrFN2O7 — CID 91388552

IUPAC5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C(=O)c1ccccc1)n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C23H18BrFN2O7/c24-15-11-27(21(33)26-20(15)32)23(18(30)14-9-5-2-6-10-14)22(25,19(31)16(12-28)34-23)17(29)13-7-3-1-4-8-13/h1-11,16,19,28,31H,12H2,(H,26,32,33)/t16-,19-,22+,23-/m1/s1
InChIKeyUBRNHOHDFLCLFS-XHBDVGQISA-N
MW533.31 g/mol
LogP1.18
Rot. Bonds6

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

5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 91388552) has the molecular formula C23H18BrFN2O7 and a molecular weight of 533.31 g/mol. Its IUPAC name is 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID91388552
Molecular FormulaC23H18BrFN2O7
Molecular Weight533.31 g/mol
Exact Mass532.03
IUPAC Name5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C(=O)c1ccccc1)n1cc(Br)c(=O)[nH]c1=O
InChIInChI=1S/C23H18BrFN2O7/c24-15-11-27(21(33)26-20(15)32)23(18(30)14-9-5-2-6-10-14)22(25,19(31)16(12-28)34-23)17(29)13-7-3-1-4-8-13/h1-11,16,19,28,31H,12H2,(H,26,32,33)/t16-,19-,22+,23-/m1/s1
InChIKeyUBRNHOHDFLCLFS-XHBDVGQISA-N
XLogP1.18
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.31
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 91388552) is 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(c1ccccc1)[C@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(C(=O)c1ccccc1)n1cc(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is UBRNHOHDFLCLFS-XHBDVGQISA-N. The full InChI is InChI=1S/C23H18BrFN2O7/c24-15-11-27(21(33)26-20(15)32)23(18(30)14-9-5-2-6-10-14)22(25,19(31)16(12-28)34-23)17(29)13-7-3-1-4-8-13/h1-11,16,19,28,31H,12H2,(H,26,32,33)/t16-,19-,22+,23-/m1/s1.
What are the key properties of 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 533.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,3S,4R,5R)-2,3-dibenzoyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 91388552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).