2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid

C8H12N5O4P — CID 10778625

IUPAC2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid
SMILESNc1ncnc2c1ncn2COCCP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)5-17-1-2-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKeyPSEZOBYOARTIDA-UHFFFAOYSA-N
MW273.19 g/mol
LogP-0.44
Rot. Bonds5

About 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid

2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid (PubChem CID 10778625) has the molecular formula C8H12N5O4P and a molecular weight of 273.19 g/mol. Its IUPAC name is 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid
PubChem CID10778625
Molecular FormulaC8H12N5O4P
Molecular Weight273.19 g/mol
Exact Mass273.06
IUPAC Name2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid
SMILESNc1ncnc2c1ncn2COCCP(=O)(O)O
InChIInChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)5-17-1-2-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)
InChIKeyPSEZOBYOARTIDA-UHFFFAOYSA-N
XLogP-0.44
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
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-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid?
The IUPAC name of 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid (CID 10778625) is 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid?
The canonical SMILES for 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid is Nc1ncnc2c1ncn2COCCP(=O)(O)O.
What is the InChIKey of 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid?
The InChIKey is PSEZOBYOARTIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)5-17-1-2-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16).
What are the key properties of 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid?
2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid has a molecular weight of 273.19 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic acid is sourced from PubChem (CID 10778625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).