1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C24H21FN2O7 — CID 69188327

IUPAC1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C24H21FN2O7/c1-13-12-27(23(32)26-21(13)31)22-18(25)24(33,19(30)15-10-6-3-7-11-15)20(34-22)17(29)16(28)14-8-4-2-5-9-14/h2-12,17-18,20,22,29,33H,1H3,(H,26,31,32)/t17?,18-,20+,22+,24+/m0/s1
InChIKeyGEPUFOGCRHMKIL-SOEFCZPISA-N
MW468.44 g/mol
LogP0.94
Rot. Bonds6

About 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 69188327) has the molecular formula C24H21FN2O7 and a molecular weight of 468.44 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID69188327
Molecular FormulaC24H21FN2O7
Molecular Weight468.44 g/mol
Exact Mass468.13
IUPAC Name1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@H]2F)c(=O)[nH]c1=O
InChIInChI=1S/C24H21FN2O7/c1-13-12-27(23(32)26-21(13)31)22-18(25)24(33,19(30)15-10-6-3-7-11-15)20(34-22)17(29)16(28)14-8-4-2-5-9-14/h2-12,17-18,20,22,29,33H,1H3,(H,26,31,32)/t17?,18-,20+,22+,24+/m0/s1
InChIKeyGEPUFOGCRHMKIL-SOEFCZPISA-N
XLogP0.94
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 69188327) is 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](C(O)C(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@H]2F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GEPUFOGCRHMKIL-SOEFCZPISA-N. The full InChI is InChI=1S/C24H21FN2O7/c1-13-12-27(23(32)26-21(13)31)22-18(25)24(33,19(30)15-10-6-3-7-11-15)20(34-22)17(29)16(28)14-8-4-2-5-9-14/h2-12,17-18,20,22,29,33H,1H3,(H,26,31,32)/t17?,18-,20+,22+,24+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 468.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-4-benzoyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 69188327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).