[1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid

C17H24F4N5O5P — CID 137315058

IUPAC[1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid
SMILESCC(C)C1C(F)C(n2cnc3c(=O)[nH]c(N)nc32)OC1C(OP(=O)(O)C(C)C)C(F)(F)F
InChIInChI=1S/C17H24F4N5O5P/c1-6(2)8-9(18)15(26-5-23-10-13(26)24-16(22)25-14(10)27)30-11(8)12(17(19,20)21)31-32(28,29)7(3)4/h5-9,11-12,15H,1-4H3,(H,28,29)(H3,22,24,25,27)
InChIKeyPGNSJMZUGXWRQH-UHFFFAOYSA-N
MW485.38 g/mol
LogP2.75
Rot. Bonds6

About [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid

[1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid (PubChem CID 137315058) has the molecular formula C17H24F4N5O5P and a molecular weight of 485.38 g/mol. Its IUPAC name is [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name[1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid
PubChem CID137315058
Molecular FormulaC17H24F4N5O5P
Molecular Weight485.38 g/mol
Exact Mass485.15
IUPAC Name[1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid
SMILESCC(C)C1C(F)C(n2cnc3c(=O)[nH]c(N)nc32)OC1C(OP(=O)(O)C(C)C)C(F)(F)F
InChIInChI=1S/C17H24F4N5O5P/c1-6(2)8-9(18)15(26-5-23-10-13(26)24-16(22)25-14(10)27)30-11(8)12(17(19,20)21)31-32(28,29)7(3)4/h5-9,11-12,15H,1-4H3,(H,28,29)(H3,22,24,25,27)
InChIKeyPGNSJMZUGXWRQH-UHFFFAOYSA-N
XLogP2.75
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid
CID 166909322
[(2R,3S,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(trifluoromethyl)phosphinic acid
CID 135976349
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
CID 136503591
2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
CID 165069424
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136643135
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
[[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]-phosphonooxymethyl] dihydrogen phosphate
CID 135600342

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid?
The IUPAC name of [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid (CID 137315058) is [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid.
What is the SMILES notation for [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid?
The canonical SMILES for [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid is CC(C)C1C(F)C(n2cnc3c(=O)[nH]c(N)nc32)OC1C(OP(=O)(O)C(C)C)C(F)(F)F.
What is the InChIKey of [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid?
The InChIKey is PGNSJMZUGXWRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F4N5O5P/c1-6(2)8-9(18)15(26-5-23-10-13(26)24-16(22)25-14(10)27)30-11(8)12(17(19,20)21)31-32(28,29)7(3)4/h5-9,11-12,15H,1-4H3,(H,28,29)(H3,22,24,25,27).
What are the key properties of [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid?
[1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid has a molecular weight of 485.38 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid is sourced from PubChem (CID 137315058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).