methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate

C11H12FN5O4 — CID 164788451

IUPACmethyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN5O4/c1-20-11(19)7-6(18)4(12)10(21-7)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10,18H,1H3,(H2,13,14,15)/t4-,6+,7+,10-/m1/s1
InChIKeyLMFJWGOICVXMOB-XJCFNFQFSA-N
MW297.25 g/mol
LogP-0.82
Rot. Bonds2

About methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate

methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate (PubChem CID 164788451) has the molecular formula C11H12FN5O4 and a molecular weight of 297.25 g/mol. Its IUPAC name is methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
PubChem CID164788451
Molecular FormulaC11H12FN5O4
Molecular Weight297.25 g/mol
Exact Mass297.09
IUPAC Namemethyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN5O4/c1-20-11(19)7-6(18)4(12)10(21-7)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10,18H,1H3,(H2,13,14,15)/t4-,6+,7+,10-/m1/s1
InChIKeyLMFJWGOICVXMOB-XJCFNFQFSA-N
XLogP-0.82
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolane-2-carboxylate
CID 174010666
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 59289290
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid
CID 118246302
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
CID 138705702
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
(2R,3S,4S,5R,6S,7R)-7-(6-aminopurin-9-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940294
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate (CID 164788451) is methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate is COC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1O.
What is the InChIKey of methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
The InChIKey is LMFJWGOICVXMOB-XJCFNFQFSA-N. The full InChI is InChI=1S/C11H12FN5O4/c1-20-11(19)7-6(18)4(12)10(21-7)17-3-16-5-8(13)14-2-15-9(5)17/h2-4,6-7,10,18H,1H3,(H2,13,14,15)/t4-,6+,7+,10-/m1/s1.
What are the key properties of methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate?
methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate has a molecular weight of 297.25 g/mol, XLogP of -0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate is sourced from PubChem (CID 164788451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).