8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid

C13H22N5O4P — CID 135493492

IUPAC8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid
SMILESNc1nc2c(cnn2CCCCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H22N5O4P/c14-13-16-11-10(12(19)17-13)9-15-18(11)7-5-3-1-2-4-6-8-23(20,21)22/h9H,1-8H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyUQLDZUUBQJKYKO-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.22
Rot. Bonds9

About 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid

8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid (PubChem CID 135493492) has the molecular formula C13H22N5O4P and a molecular weight of 343.32 g/mol. Its IUPAC name is 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid.

Molecular Properties

Compound Name8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid
PubChem CID135493492
Molecular FormulaC13H22N5O4P
Molecular Weight343.32 g/mol
Exact Mass343.14
IUPAC Name8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid
SMILESNc1nc2c(cnn2CCCCCCCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C13H22N5O4P/c14-13-16-11-10(12(19)17-13)9-15-18(11)7-5-3-1-2-4-6-8-23(20,21)22/h9H,1-8H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyUQLDZUUBQJKYKO-UHFFFAOYSA-N
XLogP1.22
TPSA147.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.22
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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Related Compounds

[7-(6-Amino-4-oxo-4,5-dihydro-pyrazolo[3,4-d]pyrimidin-1-yl)-1,1-difluoro-heptyl]-phosphonic acid
CID 135430577
[5-(6-Amino-4-oxo-4,5-dihydro-pyrazolo[3,4-d]pyrimidin-1-ylmethoxy)-pentyl]-phosphonic acid
CID 135462241
[7-(6-Amino-4-oxo-4,5-dihydro-pyrazolo[3,4-d]pyrimidin-1-yl)-heptyl]-phosphonic acid
CID 135467717
[6-(6-Amino-4-oxo-4,5-dihydro-pyrazolo[3,4-d]pyrimidin-1-ylmethoxy)-hexyl]-phosphonic acid
CID 136114660
2-decyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135869414
2-nonyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135869425
2-undecyl-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135869426
1-nonyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136649491
6-amino-1-propyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136475427
1-pentyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 141223534
6-amino-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 142426508
2-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)ethoxymethyl-ethoxyphosphinic acid
CID 164017495

Frequently Asked Questions

What is the IUPAC name of 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid?
The IUPAC name of 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid (CID 135493492) is 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid.
What is the SMILES notation for 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid?
The canonical SMILES for 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid is Nc1nc2c(cnn2CCCCCCCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid?
The InChIKey is UQLDZUUBQJKYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N5O4P/c14-13-16-11-10(12(19)17-13)9-15-18(11)7-5-3-1-2-4-6-8-23(20,21)22/h9H,1-8H2,(H2,20,21,22)(H3,14,16,17,19).
What are the key properties of 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid?
8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid has a molecular weight of 343.32 g/mol, XLogP of 1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-amino-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl)octylphosphonic acid is sourced from PubChem (CID 135493492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).