N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C17H18FN3O6 — CID 24813007

IUPACN-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1)c1ccccc1
InChIInChI=1S/C17H18FN3O6/c18-12-13(23)10(8-22)27-16(14(12)24)21-7-6-11(20-17(21)26)19-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,22-24H,8H2,(H,19,20,25,26)/t10-,12+,13-,14-,16-/m1/s1
InChIKeyPUCZITRLESUWFB-PBEGBBSFSA-N
MW379.34 g/mol
LogP-0.55
Rot. Bonds4

About N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 24813007) has the molecular formula C17H18FN3O6 and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID24813007
Molecular FormulaC17H18FN3O6
Molecular Weight379.34 g/mol
Exact Mass379.12
IUPAC NameN-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1)c1ccccc1
InChIInChI=1S/C17H18FN3O6/c18-12-13(23)10(8-22)27-16(14(12)24)21-7-6-11(20-17(21)26)19-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,22-24H,8H2,(H,19,20,25,26)/t10-,12+,13-,14-,16-/m1/s1
InChIKeyPUCZITRLESUWFB-PBEGBBSFSA-N
XLogP-0.55
TPSA133.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 24813007) is N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide is O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](F)[C@H]2O)c(=O)n1)c1ccccc1.
What is the InChIKey of N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is PUCZITRLESUWFB-PBEGBBSFSA-N. The full InChI is InChI=1S/C17H18FN3O6/c18-12-13(23)10(8-22)27-16(14(12)24)21-7-6-11(20-17(21)26)19-15(25)9-4-2-1-3-5-9/h1-7,10,12-14,16,22-24H,8H2,(H,19,20,25,26)/t10-,12+,13-,14-,16-/m1/s1.
What are the key properties of N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 379.34 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,4S,5R,6R)-4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 24813007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).