3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one

C22H25FN2O4 — CID 3011494

IUPAC3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
SMILESCCCCCc1ccc(-c2cc3cn(C4C[C@H](F)[C@@H](CO)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C22H25FN2O4/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-25(22(27)24-21(16)29-18)20-11-17(23)19(13-26)28-20/h6-10,12,17,19-20,26H,2-5,11,13H2,1H3/t17-,19+,20?/m0/s1
InChIKeyJSBDRZOVIYRKIB-XRRBNZLQSA-N
MW400.45 g/mol
LogP4.01
Rot. Bonds7

About 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one

3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one (PubChem CID 3011494) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
PubChem CID3011494
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
SMILESCCCCCc1ccc(-c2cc3cn(C4C[C@H](F)[C@@H](CO)O4)c(=O)nc3o2)cc1
InChIInChI=1S/C22H25FN2O4/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-25(22(27)24-21(16)29-18)20-11-17(23)19(13-26)28-20/h6-10,12,17,19-20,26H,2-5,11,13H2,1H3/t17-,19+,20?/m0/s1
InChIKeyJSBDRZOVIYRKIB-XRRBNZLQSA-N
XLogP4.01
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-2-(hydroxymethyl)-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2-amino-3-methylbutanoate
CID 59525291
[(3S,5R)-3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 134695366
[3-hydroxy-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;methane
CID 157374871
6-(4-hexoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 504630
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
3-(2-hydroxyethoxymethyl)-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 5274245
[2-hydroxy-2-methyl-5-[2-oxo-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-3-yl]oxolan-3-yl] 2,3-dimethylbutanoate
CID 25012068
6-(4-heptoxyphenyl)-3-[(2R,4S)-4-hydroxy-5-methyloxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 70845067
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylfuro[2,3-d]pyrimidin-2-one
CID 5272675
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 513876
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one (CID 3011494) is 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one is CCCCCc1ccc(-c2cc3cn(C4C[C@H](F)[C@@H](CO)O4)c(=O)nc3o2)cc1.
What is the InChIKey of 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one?
The InChIKey is JSBDRZOVIYRKIB-XRRBNZLQSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-2-3-4-5-14-6-8-15(9-7-14)18-10-16-12-25(22(27)24-21(16)29-18)20-11-17(23)19(13-26)28-20/h6-10,12,17,19-20,26H,2-5,11,13H2,1H3/t17-,19+,20?/m0/s1.
What are the key properties of 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one?
3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one has a molecular weight of 400.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 3011494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).