2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid

C8H13N4O5P — CID 135965871

IUPAC2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid
SMILESO=c1[nH]cnc2c1NCN2CCOCP(=O)(O)O
InChIInChI=1S/C8H13N4O5P/c13-8-6-7(9-3-10-8)12(4-11-6)1-2-17-5-18(14,15)16/h3,11H,1-2,4-5H2,(H,9,10,13)(H2,14,15,16)
InChIKeyYMOJWLJEHWMICS-UHFFFAOYSA-N
MW276.19 g/mol
LogP-0.89
Rot. Bonds5

About 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid

2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid (PubChem CID 135965871) has the molecular formula C8H13N4O5P and a molecular weight of 276.19 g/mol. Its IUPAC name is 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid
PubChem CID135965871
Molecular FormulaC8H13N4O5P
Molecular Weight276.19 g/mol
Exact Mass276.06
IUPAC Name2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid
SMILESO=c1[nH]cnc2c1NCN2CCOCP(=O)(O)O
InChIInChI=1S/C8H13N4O5P/c13-8-6-7(9-3-10-8)12(4-11-6)1-2-17-5-18(14,15)16/h3,11H,1-2,4-5H2,(H,9,10,13)(H2,14,15,16)
InChIKeyYMOJWLJEHWMICS-UHFFFAOYSA-N
XLogP-0.89
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid (CID 135965871) is 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid is O=c1[nH]cnc2c1NCN2CCOCP(=O)(O)O.
What is the InChIKey of 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid?
The InChIKey is YMOJWLJEHWMICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N4O5P/c13-8-6-7(9-3-10-8)12(4-11-6)1-2-17-5-18(14,15)16/h3,11H,1-2,4-5H2,(H,9,10,13)(H2,14,15,16).
What are the key properties of 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid?
2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid has a molecular weight of 276.19 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 135965871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).