1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione

C16H18N4O3 — CID 59286731

IUPAC1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(-c2ccccc2O)c(=O)c2[nH]cnc21
InChIInChI=1S/C16H18N4O3/c1-2-3-6-9-19-14-13(17-10-18-14)15(22)20(16(19)23)11-7-4-5-8-12(11)21/h4-5,7-8,10,21H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyCQEAENIWTXOHHN-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.77
Rot. Bonds5

About 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione

1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione (PubChem CID 59286731) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione
PubChem CID59286731
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione
SMILESCCCCCn1c(=O)n(-c2ccccc2O)c(=O)c2[nH]cnc21
InChIInChI=1S/C16H18N4O3/c1-2-3-6-9-19-14-13(17-10-18-14)15(22)20(16(19)23)11-7-4-5-8-12(11)21/h4-5,7-8,10,21H,2-3,6,9H2,1H3,(H,17,18)
InChIKeyCQEAENIWTXOHHN-UHFFFAOYSA-N
XLogP1.77
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione?
The IUPAC name of 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione (CID 59286731) is 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione is CCCCCn1c(=O)n(-c2ccccc2O)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione?
The InChIKey is CQEAENIWTXOHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-3-6-9-19-14-13(17-10-18-14)15(22)20(16(19)23)11-7-4-5-8-12(11)21/h4-5,7-8,10,21H,2-3,6,9H2,1H3,(H,17,18).
What are the key properties of 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione?
1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione has a molecular weight of 314.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-pentyl-7H-purine-2,6-dione is sourced from PubChem (CID 59286731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).