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

C12H18F2N5O4P — CID 135430577

IUPAC[7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid
SMILESNc1nc2c(cnn2CCCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H18F2N5O4P/c13-12(14,24(21,22)23)5-3-1-2-4-6-19-9-8(7-16-19)10(20)18-11(15)17-9/h7H,1-6H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyFTKHQGLMGNXAPK-UHFFFAOYSA-N
MW365.28 g/mol
LogP1.42
Rot. Bonds8

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

[7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid (PubChem CID 135430577) has the molecular formula C12H18F2N5O4P and a molecular weight of 365.28 g/mol. Its IUPAC name is [7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid.

Molecular Properties

Compound Name[7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid
PubChem CID135430577
Molecular FormulaC12H18F2N5O4P
Molecular Weight365.28 g/mol
Exact Mass365.11
IUPAC Name[7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid
SMILESNc1nc2c(cnn2CCCCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H18F2N5O4P/c13-12(14,24(21,22)23)5-3-1-2-4-6-19-9-8(7-16-19)10(20)18-11(15)17-9/h7H,1-6H2,(H2,21,22,23)(H3,15,17,18,20)
InChIKeyFTKHQGLMGNXAPK-UHFFFAOYSA-N
XLogP1.42
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 51.42
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)-1,1-difluoroheptyl]phosphonic acid?
The IUPAC name of [7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid (CID 135430577) is [7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid.
What is the SMILES notation for [7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid?
The canonical SMILES for [7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid is Nc1nc2c(cnn2CCCCCCC(F)(F)P(=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)-1,1-difluoroheptyl]phosphonic acid?
The InChIKey is FTKHQGLMGNXAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N5O4P/c13-12(14,24(21,22)23)5-3-1-2-4-6-19-9-8(7-16-19)10(20)18-11(15)17-9/h7H,1-6H2,(H2,21,22,23)(H3,15,17,18,20).
What are the key properties of [7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid?
[7-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)-1,1-difluoroheptyl]phosphonic acid has a molecular weight of 365.28 g/mol, XLogP of 1.42, 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)-1,1-difluoroheptyl]phosphonic acid is sourced from PubChem (CID 135430577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).