2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid

C9H15N4O5P — CID 135966070

IUPAC2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1NCN2CCOCCP(=O)(O)O
InChIInChI=1S/C9H15N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5,12H,1-4,6H2,(H,10,11,14)(H2,15,16,17)
InChIKeyFWNFOZMUZNIOND-UHFFFAOYSA-N
MW290.22 g/mol
LogP-0.85
Rot. Bonds6

About 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid

2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid (PubChem CID 135966070) has the molecular formula C9H15N4O5P and a molecular weight of 290.22 g/mol. Its IUPAC name is 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid
PubChem CID135966070
Molecular FormulaC9H15N4O5P
Molecular Weight290.22 g/mol
Exact Mass290.08
IUPAC Name2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1NCN2CCOCCP(=O)(O)O
InChIInChI=1S/C9H15N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5,12H,1-4,6H2,(H,10,11,14)(H2,15,16,17)
InChIKeyFWNFOZMUZNIOND-UHFFFAOYSA-N
XLogP-0.85
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 5-0.85
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-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid (CID 135966070) is 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid is O=c1[nH]cnc2c1NCN2CCOCCP(=O)(O)O.
What is the InChIKey of 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
The InChIKey is FWNFOZMUZNIOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5,12H,1-4,6H2,(H,10,11,14)(H2,15,16,17).
What are the key properties of 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid has a molecular weight of 290.22 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-oxo-7,8-dihydro-1H-purin-9-yl)ethoxy]ethylphosphonic acid is sourced from PubChem (CID 135966070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).