2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid

C7H11N6O5P — CID 135435074

IUPAC2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
SMILESNc1nc2c(nnn2CCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H11N6O5P/c8-7-9-5-4(6(14)10-7)11-12-13(5)1-2-18-3-19(15,16)17/h1-3H2,(H2,15,16,17)(H3,8,9,10,14)
InChIKeyCHRXWGRDHXPNLI-UHFFFAOYSA-N
MW290.18 g/mol
LogP-1.75
Rot. Bonds5

About 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid

2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid (PubChem CID 135435074) has the molecular formula C7H11N6O5P and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
PubChem CID135435074
Molecular FormulaC7H11N6O5P
Molecular Weight290.18 g/mol
Exact Mass290.05
IUPAC Name2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
SMILESNc1nc2c(nnn2CCOCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C7H11N6O5P/c8-7-9-5-4(6(14)10-7)11-12-13(5)1-2-18-3-19(15,16)17/h1-3H2,(H2,15,16,17)(H3,8,9,10,14)
InChIKeyCHRXWGRDHXPNLI-UHFFFAOYSA-N
XLogP-1.75
TPSA169.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 5-1.75
H-Bond Donors ≤ 54
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-(2-amino-8-methyl-6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid
CID 135480738
5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)pentyl-ethoxyphosphinic acid
CID 135528661
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
CID 135542239
(2-amino-6-oxo-1H-purin-9-yl)oxymethoxymethylphosphonic acid;azane
CID 173340491
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 135485600
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
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
[(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)methoxy]ethylphosphonic acid
CID 135787101
5-amino-3-[[(1S,3R)-3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135456716
5-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 166559481

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid (CID 135435074) is 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid is Nc1nc2c(nnn2CCOCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid?
The InChIKey is CHRXWGRDHXPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N6O5P/c8-7-9-5-4(6(14)10-7)11-12-13(5)1-2-18-3-19(15,16)17/h1-3H2,(H2,15,16,17)(H3,8,9,10,14).
What are the key properties of 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid?
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid has a molecular weight of 290.18 g/mol, XLogP of -1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 135435074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).