5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione

C22H25FN2O7 — CID 18638470

IUPAC5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCC(=O)[C@]1(O)C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1C(O)C(=O)c1ccccc1
InChIInChI=1S/C22H25FN2O7/c1-2-3-5-10-15(26)22(31)11-16(25-12-14(23)20(29)24-21(25)30)32-19(22)18(28)17(27)13-8-6-4-7-9-13/h4,6-9,12,16,18-19,28,31H,2-3,5,10-11H2,1H3,(H,24,29,30)/t16-,18?,19-,22-/m1/s1
InChIKeyOPZUJWBXSSFYOD-KWGDYSOASA-N
MW448.45 g/mol
LogP1.09
Rot. Bonds9

About 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 18638470) has the molecular formula C22H25FN2O7 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID18638470
Molecular FormulaC22H25FN2O7
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCC(=O)[C@]1(O)C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1C(O)C(=O)c1ccccc1
InChIInChI=1S/C22H25FN2O7/c1-2-3-5-10-15(26)22(31)11-16(25-12-14(23)20(29)24-21(25)30)32-19(22)18(28)17(27)13-8-6-4-7-9-13/h4,6-9,12,16,18-19,28,31H,2-3,5,10-11H2,1H3,(H,24,29,30)/t16-,18?,19-,22-/m1/s1
InChIKeyOPZUJWBXSSFYOD-KWGDYSOASA-N
XLogP1.09
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 18638470) is 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCCC(=O)[C@]1(O)C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1C(O)C(=O)c1ccccc1.
What is the InChIKey of 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is OPZUJWBXSSFYOD-KWGDYSOASA-N. The full InChI is InChI=1S/C22H25FN2O7/c1-2-3-5-10-15(26)22(31)11-16(25-12-14(23)20(29)24-21(25)30)32-19(22)18(28)17(27)13-8-6-4-7-9-13/h4,6-9,12,16,18-19,28,31H,2-3,5,10-11H2,1H3,(H,24,29,30)/t16-,18?,19-,22-/m1/s1.
What are the key properties of 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 448.45 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,4S,5R)-4-hexanoyl-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 18638470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).