7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid

C12H20N5O4P — CID 135467717

IUPAC7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid
SMILESNc1nc2c(cnn2CCCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H20N5O4P/c13-12-15-10-9(11(18)16-12)8-14-17(10)6-4-2-1-3-5-7-22(19,20)21/h8H,1-7H2,(H2,19,20,21)(H3,13,15,16,18)
InChIKeyDHADTTRTMVLQRI-UHFFFAOYSA-N
MW329.30 g/mol
LogP0.83
Rot. Bonds8

About 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid

7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid (PubChem CID 135467717) has the molecular formula C12H20N5O4P and a molecular weight of 329.30 g/mol. Its IUPAC name is 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid.

Molecular Properties

Compound Name7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid
PubChem CID135467717
Molecular FormulaC12H20N5O4P
Molecular Weight329.30 g/mol
Exact Mass329.13
IUPAC Name7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid
SMILESNc1nc2c(cnn2CCCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H20N5O4P/c13-12-15-10-9(11(18)16-12)8-14-17(10)6-4-2-1-3-5-7-22(19,20)21/h8H,1-7H2,(H2,19,20,21)(H3,13,15,16,18)
InChIKeyDHADTTRTMVLQRI-UHFFFAOYSA-N
XLogP0.83
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.83
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 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid?
The IUPAC name of 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid (CID 135467717) is 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid.
What is the SMILES notation for 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid?
The canonical SMILES for 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid is Nc1nc2c(cnn2CCCCCCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid?
The InChIKey is DHADTTRTMVLQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N5O4P/c13-12-15-10-9(11(18)16-12)8-14-17(10)6-4-2-1-3-5-7-22(19,20)21/h8H,1-7H2,(H2,19,20,21)(H3,13,15,16,18).
What are the key properties of 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid?
7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid has a molecular weight of 329.30 g/mol, XLogP of 0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)heptylphosphonic acid is sourced from PubChem (CID 135467717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).