1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C23H19FN2O7 — CID 18634907

IUPAC1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=C(c1ccccc1)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C23H19FN2O7/c24-15-12-26(22(31)25-21(15)30)16-11-23(32,19(29)14-9-5-2-6-10-14)20(33-16)18(28)17(27)13-7-3-1-4-8-13/h1-10,12,16,18,20,28,32H,11H2,(H,25,30,31)/t16-,18?,20-,23-/m1/s1
InChIKeyDOYPEAAPXWCKSG-DNYQWXIGSA-N
MW454.41 g/mol
LogP0.82
Rot. Bonds6

About 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 18634907) has the molecular formula C23H19FN2O7 and a molecular weight of 454.41 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID18634907
Molecular FormulaC23H19FN2O7
Molecular Weight454.41 g/mol
Exact Mass454.12
IUPAC Name1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=C(c1ccccc1)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C23H19FN2O7/c24-15-12-26(22(31)25-21(15)30)16-11-23(32,19(29)14-9-5-2-6-10-14)20(33-16)18(28)17(27)13-7-3-1-4-8-13/h1-10,12,16,18,20,28,32H,11H2,(H,25,30,31)/t16-,18?,20-,23-/m1/s1
InChIKeyDOYPEAAPXWCKSG-DNYQWXIGSA-N
XLogP0.82
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 18634907) is 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is O=C(c1ccccc1)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@]1(O)C(=O)c1ccccc1.
What is the InChIKey of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is DOYPEAAPXWCKSG-DNYQWXIGSA-N. The full InChI is InChI=1S/C23H19FN2O7/c24-15-12-26(22(31)25-21(15)30)16-11-23(32,19(29)14-9-5-2-6-10-14)20(33-16)18(28)17(27)13-7-3-1-4-8-13/h1-10,12,16,18,20,28,32H,11H2,(H,25,30,31)/t16-,18?,20-,23-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 454.41 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 18634907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).