[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C11H13FN4O5P+ — CID 157372712

IUPAC[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O[P+](=O)O)[C@@H]1F
InChIInChI=1S/C11H12FN4O5P/c1-2-5-6(12)8(21-22(18)19)11(20-5)16-4-15-7-9(16)13-3-14-10(7)17/h3-6,8,11H,2H2,1H3,(H-,13,14,17,18,19)/p+1/t5-,6-,8-,11-/m1/s1
InChIKeyPYRBFKWAJWILCH-HUKYDQBMSA-O
MW331.22 g/mol
LogP0.80
Rot. Bonds4

About [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 157372712) has the molecular formula C11H13FN4O5P+ and a molecular weight of 331.22 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID157372712
Molecular FormulaC11H13FN4O5P+
Molecular Weight331.22 g/mol
Exact Mass331.06
IUPAC Name[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O[P+](=O)O)[C@@H]1F
InChIInChI=1S/C11H12FN4O5P/c1-2-5-6(12)8(21-22(18)19)11(20-5)16-4-15-7-9(16)13-3-14-10(7)17/h3-6,8,11H,2H2,1H3,(H-,13,14,17,18,19)/p+1/t5-,6-,8-,11-/m1/s1
InChIKeyPYRBFKWAJWILCH-HUKYDQBMSA-O
XLogP0.80
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;methane
CID 162102728
9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 135966732
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[(2R,3S,4S,5R)-5-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136806578
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 157372712) is [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O[P+](=O)O)[C@@H]1F.
What is the InChIKey of [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is PYRBFKWAJWILCH-HUKYDQBMSA-O. The full InChI is InChI=1S/C11H12FN4O5P/c1-2-5-6(12)8(21-22(18)19)11(20-5)16-4-15-7-9(16)13-3-14-10(7)17/h3-6,8,11H,2H2,1H3,(H-,13,14,17,18,19)/p+1/t5-,6-,8-,11-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 331.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-ethyl-4-fluoro-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 157372712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).