2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid

C15H18N5O5P — CID 90429462

IUPAC2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid
SMILESNC1=NC(=O)C2N=CN(CCOCP(=O)(O)OCc3ccccc3)C2=N1
InChIInChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)6-7-24-10-26(22,23)25-8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,22,23)(H2,16,19,21)
InChIKeyWHVJDDBTYKRXNG-UHFFFAOYSA-N
MW379.31 g/mol
LogP0.33
Rot. Bonds8

About 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid

2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid (PubChem CID 90429462) has the molecular formula C15H18N5O5P and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid
PubChem CID90429462
Molecular FormulaC15H18N5O5P
Molecular Weight379.31 g/mol
Exact Mass379.10
IUPAC Name2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid
SMILESNC1=NC(=O)C2N=CN(CCOCP(=O)(O)OCc3ccccc3)C2=N1
InChIInChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)6-7-24-10-26(22,23)25-8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,22,23)(H2,16,19,21)
InChIKeyWHVJDDBTYKRXNG-UHFFFAOYSA-N
XLogP0.33
TPSA139.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[2-[[2-octadecoxyethoxy(phenylmethoxy)phosphoryl]methoxy]propyl]-5H-purin-6-one
CID 90437623
2-amino-9-[(1S,3R,4S)-2-methylidene-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5H-purin-6-one
CID 91668408
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
ethyl (2S)-2-[[2-(2-amino-6-methoxy-4,5-dihydropurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 163768579
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
1-[methyl(phenylmethoxy)phosphoryl]ethanone
CID 118298808
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid;azane;ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;ethyl (2S)-2-chloropropanoate
CID 161495550
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
dibenzyl hydrogen phosphate;silver
CID 85301331
4-bis(phenylmethoxy)phosphoryloxybutyl acetate
CID 67987945
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid?
The IUPAC name of 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid (CID 90429462) is 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid.
What is the SMILES notation for 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid?
The canonical SMILES for 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid is NC1=NC(=O)C2N=CN(CCOCP(=O)(O)OCc3ccccc3)C2=N1.
What is the InChIKey of 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid?
The InChIKey is WHVJDDBTYKRXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)6-7-24-10-26(22,23)25-8-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,22,23)(H2,16,19,21).
What are the key properties of 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid?
2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid has a molecular weight of 379.31 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-5H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphinic acid is sourced from PubChem (CID 90429462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).