2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid

C9H14N5O5P — CID 135480738

IUPAC2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
SMILESCc1nc2c(=O)[nH]c(N)nc2n1CCOCP(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-5-11-6-7(12-9(10)13-8(6)15)14(5)2-3-19-4-20(16,17)18/h2-4H2,1H3,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyPYZHSUMOIMKOSJ-UHFFFAOYSA-N
MW303.22 g/mol
LogP-0.84
Rot. Bonds5

About 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid

2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid (PubChem CID 135480738) has the molecular formula C9H14N5O5P and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
PubChem CID135480738
Molecular FormulaC9H14N5O5P
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
SMILESCc1nc2c(=O)[nH]c(N)nc2n1CCOCP(=O)(O)O
InChIInChI=1S/C9H14N5O5P/c1-5-11-6-7(12-9(10)13-8(6)15)14(5)2-3-19-4-20(16,17)18/h2-4H2,1H3,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyPYZHSUMOIMKOSJ-UHFFFAOYSA-N
XLogP-0.84
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)propanoic acid
CID 137158185
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
CID 135435074
2-amino-9-hexyl-8-methyl-1H-purin-6-one
CID 135415609
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-(2-methoxyethoxy)phosphinic acid
CID 136953841
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(methoxy)phosphoryl]oxyphosphinic acid
CID 136638197
(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
CID 173340491
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-methylpropoxy]methylphosphonic acid
CID 136635852
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-methoxyphosphoryl] dimethyl phosphate
CID 143349879
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-8-(111C)methoxy-1H-purin-6-one
CID 177418333

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid (CID 135480738) is 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid is Cc1nc2c(=O)[nH]c(N)nc2n1CCOCP(=O)(O)O.
What is the InChIKey of 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid?
The InChIKey is PYZHSUMOIMKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O5P/c1-5-11-6-7(12-9(10)13-8(6)15)14(5)2-3-19-4-20(16,17)18/h2-4H2,1H3,(H2,16,17,18)(H3,10,12,13,15).
What are the key properties of 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid?
2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid has a molecular weight of 303.22 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 135480738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).