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

C16H15FN2O6 — CID 54291476

IUPAC1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@]1(O)C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C16H15FN2O6/c17-10-7-19(15(23)18-14(10)22)12-6-16(24,11(8-20)25-12)13(21)9-4-2-1-3-5-9/h1-5,7,11-12,20,24H,6,8H2,(H,18,22,23)/t11-,12-,16+/m1/s1
InChIKeyRXUNFFXRGSGLMQ-HSMVNMDESA-N
MW350.30 g/mol
LogP-0.43
Rot. Bonds4

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

1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 54291476) has the molecular formula C16H15FN2O6 and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID54291476
Molecular FormulaC16H15FN2O6
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Name1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=C(c1ccccc1)[C@]1(O)C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C16H15FN2O6/c17-10-7-19(15(23)18-14(10)22)12-6-16(24,11(8-20)25-12)13(21)9-4-2-1-3-5-9/h1-5,7,11-12,20,24H,6,8H2,(H,18,22,23)/t11-,12-,16+/m1/s1
InChIKeyRXUNFFXRGSGLMQ-HSMVNMDESA-N
XLogP-0.43
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 54291476) is 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is O=C(c1ccccc1)[C@]1(O)C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is RXUNFFXRGSGLMQ-HSMVNMDESA-N. The full InChI is InChI=1S/C16H15FN2O6/c17-10-7-19(15(23)18-14(10)22)12-6-16(24,11(8-20)25-12)13(21)9-4-2-1-3-5-9/h1-5,7,11-12,20,24H,6,8H2,(H,18,22,23)/t11-,12-,16+/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 350.30 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-benzoyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 54291476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).