[(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite

C23H23FN4O6 — CID 174190854

IUPAC[(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)cc1C(=O)NCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H23FN4O6/c24-34-19-18(30)17(12-29)33-22(19)28-11-16(20(25)27-23(28)32)21(31)26-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9,11,17-19,22,29-30H,10,12H2,(H,26,31)(H2,25,27,32)/t17-,18+,19-,22-/m1/s1
InChIKeyIDFFWVDOFGPSBU-VQQMMKBISA-N
MW470.46 g/mol
LogP0.94
Rot. Bonds7

About [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite

[(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite (PubChem CID 174190854) has the molecular formula C23H23FN4O6 and a molecular weight of 470.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite
PubChem CID174190854
Molecular FormulaC23H23FN4O6
Molecular Weight470.46 g/mol
Exact Mass470.16
IUPAC Name[(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite
SMILESNc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)cc1C(=O)NCc1cccc(-c2ccccc2)c1
InChIInChI=1S/C23H23FN4O6/c24-34-19-18(30)17(12-29)33-22(19)28-11-16(20(25)27-23(28)32)21(31)26-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9,11,17-19,22,29-30H,10,12H2,(H,26,31)(H2,25,27,32)/t17-,18+,19-,22-/m1/s1
InChIKeyIDFFWVDOFGPSBU-VQQMMKBISA-N
XLogP0.94
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The IUPAC name of [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite (CID 174190854) is [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite.
What is the SMILES notation for [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The canonical SMILES for [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite is Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2OF)cc1C(=O)NCc1cccc(-c2ccccc2)c1.
What is the InChIKey of [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The InChIKey is IDFFWVDOFGPSBU-VQQMMKBISA-N. The full InChI is InChI=1S/C23H23FN4O6/c24-34-19-18(30)17(12-29)33-22(19)28-11-16(20(25)27-23(28)32)21(31)26-10-13-5-4-8-15(9-13)14-6-2-1-3-7-14/h1-9,11,17-19,22,29-30H,10,12H2,(H,26,31)(H2,25,27,32)/t17-,18+,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
[(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite has a molecular weight of 470.46 g/mol, XLogP of 0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2-[4-amino-2-oxo-5-[(3-phenylphenyl)methylcarbamoyl]pyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite is sourced from PubChem (CID 174190854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).