5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid

C10H15N4O4P — CID 135567191

IUPAC5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCCCCP(=O)(O)O
InChIInChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18)
InChIKeyHKVZDTLGAPBOBY-UHFFFAOYSA-N
MW286.23 g/mol
LogP0.47
Rot. Bonds6

About 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid

5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid (PubChem CID 135567191) has the molecular formula C10H15N4O4P and a molecular weight of 286.23 g/mol. Its IUPAC name is 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid.

Molecular Properties

Compound Name5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid
PubChem CID135567191
Molecular FormulaC10H15N4O4P
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCCCCP(=O)(O)O
InChIInChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18)
InChIKeyHKVZDTLGAPBOBY-UHFFFAOYSA-N
XLogP0.47
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-oxo-1H-purin-9-yl)pentylphosphonic acid?
The IUPAC name of 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid (CID 135567191) is 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid.
What is the SMILES notation for 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid?
The canonical SMILES for 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid is O=c1[nH]cnc2c1ncn2CCCCCP(=O)(O)O.
What is the InChIKey of 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid?
The InChIKey is HKVZDTLGAPBOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O4P/c15-10-8-9(11-6-12-10)14(7-13-8)4-2-1-3-5-19(16,17)18/h6-7H,1-5H2,(H,11,12,15)(H2,16,17,18).
What are the key properties of 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid?
5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid has a molecular weight of 286.23 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-oxo-1H-purin-9-yl)pentylphosphonic acid is sourced from PubChem (CID 135567191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).