[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid

C12H13FN5O3P — CID 166551463

IUPAC[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
SMILESC#CC1(COPO)CCC(n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C12H13FN5O3P/c1-2-12(5-20-22-19)4-3-7(21-12)18-6-15-8-9(14)16-11(13)17-10(8)18/h1,6-7,19,22H,3-5H2,(H2,14,16,17)
InChIKeyYKLRTVKHZLXYIR-UHFFFAOYSA-N
MW325.24 g/mol
LogP0.75
Rot. Bonds4

About [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid

[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid (PubChem CID 166551463) has the molecular formula C12H13FN5O3P and a molecular weight of 325.24 g/mol. Its IUPAC name is [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid.

Molecular Properties

Compound Name[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
PubChem CID166551463
Molecular FormulaC12H13FN5O3P
Molecular Weight325.24 g/mol
Exact Mass325.07
IUPAC Name[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid
SMILESC#CC1(COPO)CCC(n2cnc3c(N)nc(F)nc32)O1
InChIInChI=1S/C12H13FN5O3P/c1-2-12(5-20-22-19)4-3-7(21-12)18-6-15-8-9(14)16-11(13)17-10(8)18/h1,6-7,19,22H,3-5H2,(H2,14,16,17)
InChIKeyYKLRTVKHZLXYIR-UHFFFAOYSA-N
XLogP0.75
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
14-[[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685207
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl octanoate
CID 162390748
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 156861232
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
(2R,5R)-2-(6-amino-2-fluoropurin-9-yl)-5-ethyl-5-prop-1-ynyloxolan-3-ol;9-[(2R,5R)-5-ethyl-5-prop-1-ynyloxolan-2-yl]-2-fluoropurin-6-amine
CID 158394518
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
2-chloro-9-[5-ethynyl-5-(phosphanyloxymethyl)oxolan-2-yl]purin-6-amine;ethyl 2-aminoacetate;propane
CID 166551516
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
CID 170212867
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381

Frequently Asked Questions

What is the IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid?
The IUPAC name of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid (CID 166551463) is [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid.
What is the SMILES notation for [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid?
The canonical SMILES for [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid is C#CC1(COPO)CCC(n2cnc3c(N)nc(F)nc32)O1.
What is the InChIKey of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid?
The InChIKey is YKLRTVKHZLXYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN5O3P/c1-2-12(5-20-22-19)4-3-7(21-12)18-6-15-8-9(14)16-11(13)17-10(8)18/h1,6-7,19,22H,3-5H2,(H2,14,16,17).
What are the key properties of [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid?
[5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid has a molecular weight of 325.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methoxyphosphinous acid is sourced from PubChem (CID 166551463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).