[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate

C17H15FN4O5 — CID 177242111

IUPAC[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21)c1ccccc1
InChIInChI=1S/C17H15FN4O5/c18-11-10(6-23)26-16(13(11)27-17(25)9-4-2-1-3-5-9)22-8-21-12-14(22)19-7-20-15(12)24/h1-5,7-8,10-11,13,16,23H,6H2,(H,19,20,24)/t10-,11-,13-,16-/m1/s1
InChIKeyIRUZJJRDSIJDKQ-QQHRNGFRSA-N
MW374.33 g/mol
LogP0.57
Rot. Bonds4

About [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate

[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate (PubChem CID 177242111) has the molecular formula C17H15FN4O5 and a molecular weight of 374.33 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate
PubChem CID177242111
Molecular FormulaC17H15FN4O5
Molecular Weight374.33 g/mol
Exact Mass374.10
IUPAC Name[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate
SMILESO=C(O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21)c1ccccc1
InChIInChI=1S/C17H15FN4O5/c18-11-10(6-23)26-16(13(11)27-17(25)9-4-2-1-3-5-9)22-8-21-12-14(22)19-7-20-15(12)24/h1-5,7-8,10-11,13,16,23H,6H2,(H,19,20,24)/t10-,11-,13-,16-/m1/s1
InChIKeyIRUZJJRDSIJDKQ-QQHRNGFRSA-N
XLogP0.57
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3'-Mant-GDP
CID 135450597
3'-O-(N-Methylanthraniloyl)-Beta:gamma-Imidoguanosine-5'-Triphosphate
CID 135475420
2'(3')-O-(N-methyl)anthraniloylguanosine 5'-triphosphate
CID 135509141
AC1Nanky
CID 135506856
3'-O-(N-methylanthraniloyl)-2'-deoxyguanosine triphosphate
CID 136193079
9-[(2R,3R,4S,5R)-3-hydroxy-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136195725
3-(3-(3,4-Dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)propanoyl)benzoic acid
CID 135613041
Futalosine
CID 135464322
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
[[[[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-4-hydroxy-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]phosphonic acid
CID 44444982
(2R,3S,4R,5R)-5-(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy(thiophosphonooxy)phosphoryl)oxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-yl 2-(methylamino)benzoate
CID 135520696
[(2R,3S,4R,5R)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-(methylamino)benzoate
CID 136193078

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate (CID 177242111) is [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate is O=C(O[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]cnc21)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?
The InChIKey is IRUZJJRDSIJDKQ-QQHRNGFRSA-N. The full InChI is InChI=1S/C17H15FN4O5/c18-11-10(6-23)26-16(13(11)27-17(25)9-4-2-1-3-5-9)22-8-21-12-14(22)19-7-20-15(12)24/h1-5,7-8,10-11,13,16,23H,6H2,(H,19,20,24)/t10-,11-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate?
[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate has a molecular weight of 374.33 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 177242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).