8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one

C12H15FN4O4 — CID 135915158

IUPAC8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one
SMILESC[C@@]1(O)[C@H](CO)O[C@H](c2nc3nc[nH]c(=O)c3[nH]2)[C@@]1(C)F
InChIInChI=1S/C12H15FN4O4/c1-11(13)7(21-5(3-18)12(11,2)20)9-16-6-8(17-9)14-4-15-10(6)19/h4-5,7,18,20H,3H2,1-2H3,(H2,14,15,16,17,19)/t5-,7+,11+,12+/m0/s1
InChIKeyLUVLQSIVFLANID-KCXRKLOYSA-N
MW298.27 g/mol
LogP-0.44
Rot. Bonds2

About 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one

8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one (PubChem CID 135915158) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one
PubChem CID135915158
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC Name8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one
SMILESC[C@@]1(O)[C@H](CO)O[C@H](c2nc3nc[nH]c(=O)c3[nH]2)[C@@]1(C)F
InChIInChI=1S/C12H15FN4O4/c1-11(13)7(21-5(3-18)12(11,2)20)9-16-6-8(17-9)14-4-15-10(6)19/h4-5,7,18,20H,3H2,1-2H3,(H2,14,15,16,17,19)/t5-,7+,11+,12+/m0/s1
InChIKeyLUVLQSIVFLANID-KCXRKLOYSA-N
XLogP-0.44
TPSA124.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one?
The IUPAC name of 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one (CID 135915158) is 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one.
What is the SMILES notation for 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one?
The canonical SMILES for 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one is C[C@@]1(O)[C@H](CO)O[C@H](c2nc3nc[nH]c(=O)c3[nH]2)[C@@]1(C)F.
What is the InChIKey of 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one?
The InChIKey is LUVLQSIVFLANID-KCXRKLOYSA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-11(13)7(21-5(3-18)12(11,2)20)9-16-6-8(17-9)14-4-15-10(6)19/h4-5,7,18,20H,3H2,1-2H3,(H2,14,15,16,17,19)/t5-,7+,11+,12+/m0/s1.
What are the key properties of 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one?
8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one has a molecular weight of 298.27 g/mol, XLogP of -0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R,3R,4R,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135915158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).