N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C17H18FN3O6 — CID 126541466

IUPACN-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCO[C@@]1(CO)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@@H](F)C1O
InChIInChI=1S/C17H18FN3O6/c1-26-17(9-22)13(23)12(18)15(27-17)21-8-7-11(20-16(21)25)19-14(24)10-5-3-2-4-6-10/h2-8,12-13,15,22-23H,9H2,1H3,(H,19,20,24,25)/t12-,13?,15+,17-/m0/s1
InChIKeyJUJAGVGDBGFIIP-HQJRDCNGSA-N
MW379.34 g/mol
LogP0.06
Rot. Bonds5

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

N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 126541466) has the molecular formula C17H18FN3O6 and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID126541466
Molecular FormulaC17H18FN3O6
Molecular Weight379.34 g/mol
Exact Mass379.12
IUPAC NameN-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCO[C@@]1(CO)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@@H](F)C1O
InChIInChI=1S/C17H18FN3O6/c1-26-17(9-22)13(23)12(18)15(27-17)21-8-7-11(20-16(21)25)19-14(24)10-5-3-2-4-6-10/h2-8,12-13,15,22-23H,9H2,1H3,(H,19,20,24,25)/t12-,13?,15+,17-/m0/s1
InChIKeyJUJAGVGDBGFIIP-HQJRDCNGSA-N
XLogP0.06
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,3R,4R,5R)-4-fluoro-3-hydroxy-2-(hydroxymethyl)-5-[4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-1-yl]oxolan-2-yl] hypofluorite
CID 134359679
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
[(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 59289277
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
N-[1-[(2R,3S,4S,5R)-4-amino-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 154047073
N-[1-[(2S,3R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124937495
N-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 172642353
N-[1-[(3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 25134283
2-deuterio-N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 141376225
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
N-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-propoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 22874774

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 126541466) is N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is CO[C@@]1(CO)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)[C@@H](F)C1O.
What is the InChIKey of N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is JUJAGVGDBGFIIP-HQJRDCNGSA-N. The full InChI is InChI=1S/C17H18FN3O6/c1-26-17(9-22)13(23)12(18)15(27-17)21-8-7-11(20-16(21)25)19-14(24)10-5-3-2-4-6-10/h2-8,12-13,15,22-23H,9H2,1H3,(H,19,20,24,25)/t12-,13?,15+,17-/m0/s1.
What are the key properties of N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 379.34 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,3S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 126541466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).