[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate

C16H16FN3O5 — CID 18664352

IUPAC[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C16H16FN3O5/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)20-7-6-11(18)19-16(20)23/h1-7,10,12-14,21H,8H2,(H2,18,19,23)/t10-,12-,13-,14-/m1/s1
InChIKeyQCNIIAKLAMDTBE-FMKGYKFTSA-N
MW349.32 g/mol
LogP0.28
Rot. Bonds4

About [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 18664352) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID18664352
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2F)c(=O)n1
InChIInChI=1S/C16H16FN3O5/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)20-7-6-11(18)19-16(20)23/h1-7,10,12-14,21H,8H2,(H2,18,19,23)/t10-,12-,13-,14-/m1/s1
InChIKeyQCNIIAKLAMDTBE-FMKGYKFTSA-N
XLogP0.28
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate (CID 18664352) is [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate is Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@H]2F)c(=O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is QCNIIAKLAMDTBE-FMKGYKFTSA-N. The full InChI is InChI=1S/C16H16FN3O5/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)20-7-6-11(18)19-16(20)23/h1-7,10,12-14,21H,8H2,(H2,18,19,23)/t10-,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 349.32 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 18664352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).