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

C17H27FN5O5P — CID 166909322

IUPAC1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid
SMILESCCCP(=O)(O)OC(C)C1OC(n2cnc3c(=O)[nH]c(N)nc32)C(F)C1C(C)C
InChIInChI=1S/C17H27FN5O5P/c1-5-6-29(25,26)28-9(4)13-10(8(2)3)11(18)16(27-13)23-7-20-12-14(23)21-17(19)22-15(12)24/h7-11,13,16H,5-6H2,1-4H3,(H,25,26)(H3,19,21,22,24)
InChIKeyNJCPNUVYZLMKLA-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.21
Rot. Bonds7

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

1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid (PubChem CID 166909322) has the molecular formula C17H27FN5O5P and a molecular weight of 431.41 g/mol. Its IUPAC name is 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid.

Molecular Properties

Compound Name1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid
PubChem CID166909322
Molecular FormulaC17H27FN5O5P
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Name1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid
SMILESCCCP(=O)(O)OC(C)C1OC(n2cnc3c(=O)[nH]c(N)nc32)C(F)C1C(C)C
InChIInChI=1S/C17H27FN5O5P/c1-5-6-29(25,26)28-9(4)13-10(8(2)3)11(18)16(27-13)23-7-20-12-14(23)21-17(19)22-15(12)24/h7-11,13,16H,5-6H2,1-4H3,(H,25,26)(H3,19,21,22,24)
InChIKeyNJCPNUVYZLMKLA-UHFFFAOYSA-N
XLogP2.21
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.21
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]-2,2,2-trifluoroethoxy]-propan-2-ylphosphinic acid
CID 137315058
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-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
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
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(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
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
CID 165069424
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
CID 135887834
CID 135887834
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825

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]ethoxy-propylphosphinic acid?
The IUPAC name of 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid (CID 166909322) is 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic 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]ethoxy-propylphosphinic acid?
The canonical SMILES for 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid is CCCP(=O)(O)OC(C)C1OC(n2cnc3c(=O)[nH]c(N)nc32)C(F)C1C(C)C.
What is the InChIKey of 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid?
The InChIKey is NJCPNUVYZLMKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN5O5P/c1-5-6-29(25,26)28-9(4)13-10(8(2)3)11(18)16(27-13)23-7-20-12-14(23)21-17(19)22-15(12)24/h7-11,13,16H,5-6H2,1-4H3,(H,25,26)(H3,19,21,22,24).
What are the key properties of 1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid?
1-[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-propan-2-yloxolan-2-yl]ethoxy-propylphosphinic acid has a molecular weight of 431.41 g/mol, XLogP of 2.21, 7 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]ethoxy-propylphosphinic acid is sourced from PubChem (CID 166909322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).