[(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite

C25H27FN4O6 — CID 174190873

IUPAC[(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-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)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27FN4O6/c26-36-21-20(32)19(14-31)35-24(21)30-13-18(22(27)29-25(30)34)23(33)28-12-11-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17,19-21,24,31-32H,11-12,14H2,(H,28,33)(H2,27,29,34)/t19-,20+,21-,24-/m1/s1
InChIKeyBNUVZSOAQCVXLA-OOICKAIWSA-N
MW498.51 g/mol
LogP1.30
Rot. Bonds9

About [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite

[(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite (PubChem CID 174190873) has the molecular formula C25H27FN4O6 and a molecular weight of 498.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite
PubChem CID174190873
Molecular FormulaC25H27FN4O6
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name[(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-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)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27FN4O6/c26-36-21-20(32)19(14-31)35-24(21)30-13-18(22(27)29-25(30)34)23(33)28-12-11-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17,19-21,24,31-32H,11-12,14H2,(H,28,33)(H2,27,29,34)/t19-,20+,21-,24-/m1/s1
InChIKeyBNUVZSOAQCVXLA-OOICKAIWSA-N
XLogP1.30
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 51.30
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-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The IUPAC name of [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite (CID 174190873) is [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite.
What is the SMILES notation for [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The canonical SMILES for [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-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)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
The InChIKey is BNUVZSOAQCVXLA-OOICKAIWSA-N. The full InChI is InChI=1S/C25H27FN4O6/c26-36-21-20(32)19(14-31)35-24(21)30-13-18(22(27)29-25(30)34)23(33)28-12-11-17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13,17,19-21,24,31-32H,11-12,14H2,(H,28,33)(H2,27,29,34)/t19-,20+,21-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite?
[(2R,3R,4S,5R)-2-[4-amino-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite has a molecular weight of 498.51 g/mol, XLogP of 1.30, 9 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-5-(3,3-diphenylpropylcarbamoyl)-2-oxopyrimidin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypofluorite is sourced from PubChem (CID 174190873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).