2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid

C11H18N5O6P — CID 136953841

IUPAC2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
SMILESCOCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O6P/c1-20-4-5-22-23(18,19)7-21-3-2-16-6-13-8-9(16)14-11(12)15-10(8)17/h6H,2-5,7H2,1H3,(H,18,19)(H3,12,14,15,17)
InChIKeyVCNUSZUOZPCSPI-UHFFFAOYSA-N
MW347.27 g/mol
LogP-0.48
Rot. Bonds9

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid (PubChem CID 136953841) has the molecular formula C11H18N5O6P and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
PubChem CID136953841
Molecular FormulaC11H18N5O6P
Molecular Weight347.27 g/mol
Exact Mass347.10
IUPAC Name2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
SMILESCOCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C11H18N5O6P/c1-20-4-5-22-23(18,19)7-21-3-2-16-6-13-8-9(16)14-11(12)15-10(8)17/h6H,2-5,7H2,1H3,(H,18,19)(H3,12,14,15,17)
InChIKeyVCNUSZUOZPCSPI-UHFFFAOYSA-N
XLogP-0.48
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid
CID 136953531
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[2-[15-(trimethyl-λ4-sulfanyl)pentadec-14-ynylsulfanyl]ethoxy]phosphinic acid
CID 167219474
methyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
CID 163497502
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(2S)-2-(ethoxyamino)propanoyl]oxyphosphoryl] (2S)-2-(ethoxyamino)propanoate
CID 137002257
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 136617763
2-amino-9-[2-[[methyl-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953532
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]propylphosphonic acid
CID 135867622

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid (CID 136953841) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid is COCCOP(=O)(O)COCCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid?
The InChIKey is VCNUSZUOZPCSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O6P/c1-20-4-5-22-23(18,19)7-21-3-2-16-6-13-8-9(16)14-11(12)15-10(8)17/h6H,2-5,7H2,1H3,(H,18,19)(H3,12,14,15,17).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid?
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid has a molecular weight of 347.27 g/mol, XLogP of -0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid is sourced from PubChem (CID 136953841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).