5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid

C11H18N5O5P — CID 135462241

IUPAC5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid
SMILESNc1nc2c(cnn2COCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H18N5O5P/c12-11-14-9-8(10(17)15-11)6-13-16(9)7-21-4-2-1-3-5-22(18,19)20/h6H,1-5,7H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyGQKAJGFILWNZTA-UHFFFAOYSA-N
MW331.27 g/mol
LogP0.02
Rot. Bonds8

About 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid

5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid (PubChem CID 135462241) has the molecular formula C11H18N5O5P and a molecular weight of 331.27 g/mol. Its IUPAC name is 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid.

Molecular Properties

Compound Name5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid
PubChem CID135462241
Molecular FormulaC11H18N5O5P
Molecular Weight331.27 g/mol
Exact Mass331.10
IUPAC Name5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid
SMILESNc1nc2c(cnn2COCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H18N5O5P/c12-11-14-9-8(10(17)15-11)6-13-16(9)7-21-4-2-1-3-5-22(18,19)20/h6H,1-5,7H2,(H2,18,19,20)(H3,12,14,15,17)
InChIKeyGQKAJGFILWNZTA-UHFFFAOYSA-N
XLogP0.02
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 50.02
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 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid?
The IUPAC name of 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid (CID 135462241) is 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid.
What is the SMILES notation for 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid?
The canonical SMILES for 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid is Nc1nc2c(cnn2COCCCCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid?
The InChIKey is GQKAJGFILWNZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N5O5P/c12-11-14-9-8(10(17)15-11)6-13-16(9)7-21-4-2-1-3-5-22(18,19)20/h6H,1-5,7H2,(H2,18,19,20)(H3,12,14,15,17).
What are the key properties of 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid?
5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid has a molecular weight of 331.27 g/mol, XLogP of 0.02, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)methoxy]pentylphosphonic acid is sourced from PubChem (CID 135462241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).