2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid

C8H12N5O5P — CID 135542239

IUPAC2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
SMILESNc1nc2ncn(CCOCP(=O)(O)O)c2c(=O)[nH]1
InChIInChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)13(3-10-6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKeyHIANPONULDPAKP-UHFFFAOYSA-N
MW289.19 g/mol
LogP-1.15
Rot. Bonds5

About 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid

2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid (PubChem CID 135542239) has the molecular formula C8H12N5O5P and a molecular weight of 289.19 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
PubChem CID135542239
Molecular FormulaC8H12N5O5P
Molecular Weight289.19 g/mol
Exact Mass289.06
IUPAC Name2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid
SMILESNc1nc2ncn(CCOCP(=O)(O)O)c2c(=O)[nH]1
InChIInChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)13(3-10-6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKeyHIANPONULDPAKP-UHFFFAOYSA-N
XLogP-1.15
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 5-1.15
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid (CID 135542239) is 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid is Nc1nc2ncn(CCOCP(=O)(O)O)c2c(=O)[nH]1.
What is the InChIKey of 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid?
The InChIKey is HIANPONULDPAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O5P/c9-8-11-6-5(7(14)12-8)13(3-10-6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14).
What are the key properties of 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid?
2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid has a molecular weight of 289.19 g/mol, XLogP of -1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-oxo-1H-purin-7-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 135542239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).