9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one

C13H13FN4O5 — CID 136506722

IUPAC9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESC#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C13H13FN4O5/c1-3-12(22)10(21)13(14,4-19)23-11(12)18-5-15-7-8(18)16-6(2)17-9(7)20/h1,5,10-11,19,21-22H,4H2,2H3,(H,16,17,20)/t10-,11+,12+,13+/m0/s1
InChIKeyULZNAIYQAHOIMI-UMSGYPCISA-N
MW324.27 g/mol
LogP-1.66
Rot. Bonds2

About 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one

9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one (PubChem CID 136506722) has the molecular formula C13H13FN4O5 and a molecular weight of 324.27 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one
PubChem CID136506722
Molecular FormulaC13H13FN4O5
Molecular Weight324.27 g/mol
Exact Mass324.09
IUPAC Name9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one
SMILESC#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C13H13FN4O5/c1-3-12(22)10(21)13(14,4-19)23-11(12)18-5-15-7-8(18)16-6(2)17-9(7)20/h1,5,10-11,19,21-22H,4H2,2H3,(H,16,17,20)/t10-,11+,12+,13+/m0/s1
InChIKeyULZNAIYQAHOIMI-UMSGYPCISA-N
XLogP-1.66
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one with MolForge

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Related Compounds

2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136981818
[[(2S,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136981976
2-amino-9-[(2R,3R,4S,5R)-5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one;9-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3S,4S,5S)-2-(6-ethoxy-2-methylpurin-9-yl)-4,5-difluoro-5-(hydroxymethyl)-3-methyloxolan-3-ol;(2R,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2-(fluoromethyl)-2-(hydroxymethyl)-4-methyloxolane-3,4-diol;9-[(2R,3R,4S,5S)-3-ethynyl-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 159241523
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136506727
[[(1S)-1-[(2S,3S,5R)-4-ethynyl-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163620348
9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
CID 136931458
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(azidomethyl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-ethyl-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;1-[(2R,3R,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3,5-dimethyloxolan-2-yl]-2-methylidenepyrimidin-4-one;9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 161439637
9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
CID 136644239
[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158401053
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one (CID 136506722) is 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one is C#C[C@]1(O)[C@H](n2cnc3c(=O)[nH]c(C)nc32)O[C@](F)(CO)[C@H]1O.
What is the InChIKey of 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one?
The InChIKey is ULZNAIYQAHOIMI-UMSGYPCISA-N. The full InChI is InChI=1S/C13H13FN4O5/c1-3-12(22)10(21)13(14,4-19)23-11(12)18-5-15-7-8(18)16-6(2)17-9(7)20/h1,5,10-11,19,21-22H,4H2,2H3,(H,16,17,20)/t10-,11+,12+,13+/m0/s1.
What are the key properties of 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one?
9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one has a molecular weight of 324.27 g/mol, XLogP of -1.66, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 136506722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).