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

C10H11FN4O5 — CID 137090331

IUPAC9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
SMILESO=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11FN4O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,19)/t3-,5-,6+,9-/m1/s1
InChIKeyRHLSRGWIGPHHJW-FJFJXFQQSA-N
MW286.22 g/mol
LogP-2.13
Rot. Bonds2

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

9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one (PubChem CID 137090331) has the molecular formula C10H11FN4O5 and a molecular weight of 286.22 g/mol. Its IUPAC name is 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
PubChem CID137090331
Molecular FormulaC10H11FN4O5
Molecular Weight286.22 g/mol
Exact Mass286.07
IUPAC Name9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
SMILESO=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H11FN4O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,19)/t3-,5-,6+,9-/m1/s1
InChIKeyRHLSRGWIGPHHJW-FJFJXFQQSA-N
XLogP-2.13
TPSA133.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 5-2.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
2-methylsulfanyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-6-one
CID 136713997
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfinyl-1H-purin-6-one
CID 135503815
2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135599152
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one?
The IUPAC name of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one (CID 137090331) is 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one is O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one?
The InChIKey is RHLSRGWIGPHHJW-FJFJXFQQSA-N. The full InChI is InChI=1S/C10H11FN4O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,13,14,19)/t3-,5-,6+,9-/m1/s1.
What are the key properties of 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one?
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one has a molecular weight of 286.22 g/mol, XLogP of -2.13, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one is sourced from PubChem (CID 137090331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).