3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid

C9H15N6O4P — CID 15959379

IUPAC3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid
SMILESNc1nc(N)c2ncn(COCCCP(=O)(O)O)c2n1
InChIInChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(4-12-6)5-19-2-1-3-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H4,10,11,13,14)
InChIKeyZIQBUFTXUWDBIY-UHFFFAOYSA-N
MW302.23 g/mol
LogP-0.47
Rot. Bonds6

About 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid

3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid (PubChem CID 15959379) has the molecular formula C9H15N6O4P and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid.

Molecular Properties

Compound Name3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid
PubChem CID15959379
Molecular FormulaC9H15N6O4P
Molecular Weight302.23 g/mol
Exact Mass302.09
IUPAC Name3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid
SMILESNc1nc(N)c2ncn(COCCCP(=O)(O)O)c2n1
InChIInChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(4-12-6)5-19-2-1-3-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H4,10,11,13,14)
InChIKeyZIQBUFTXUWDBIY-UHFFFAOYSA-N
XLogP-0.47
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 5-0.47
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid?
The IUPAC name of 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid (CID 15959379) is 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid.
What is the SMILES notation for 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid?
The canonical SMILES for 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid is Nc1nc(N)c2ncn(COCCCP(=O)(O)O)c2n1.
What is the InChIKey of 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid?
The InChIKey is ZIQBUFTXUWDBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N6O4P/c10-7-6-8(14-9(11)13-7)15(4-12-6)5-19-2-1-3-20(16,17)18/h4H,1-3,5H2,(H2,16,17,18)(H4,10,11,13,14).
What are the key properties of 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid?
3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid has a molecular weight of 302.23 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-diaminopurin-9-yl)methoxy]propylphosphonic acid is sourced from PubChem (CID 15959379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).