4-(9-benzyl-6-chloropurin-8-yl)phenol

C18H13ClN4O — CID 171791694

IUPAC4-(9-benzyl-6-chloropurin-8-yl)phenol
SMILESOc1ccc(-c2nc3c(Cl)ncnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C18H13ClN4O/c19-16-15-18(21-11-20-16)23(10-12-4-2-1-3-5-12)17(22-15)13-6-8-14(24)9-7-13/h1-9,11,24H,10H2
InChIKeyMTEHWLPUVFOWMY-UHFFFAOYSA-N
MW336.78 g/mol
LogP3.90
Rot. Bonds3

About 4-(9-benzyl-6-chloropurin-8-yl)phenol

4-(9-benzyl-6-chloropurin-8-yl)phenol (PubChem CID 171791694) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-(9-benzyl-6-chloropurin-8-yl)phenol.

Molecular Properties

Compound Name4-(9-benzyl-6-chloropurin-8-yl)phenol
PubChem CID171791694
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name4-(9-benzyl-6-chloropurin-8-yl)phenol
SMILESOc1ccc(-c2nc3c(Cl)ncnc3n2Cc2ccccc2)cc1
InChIInChI=1S/C18H13ClN4O/c19-16-15-18(21-11-20-16)23(10-12-4-2-1-3-5-12)17(22-15)13-6-8-14(24)9-7-13/h1-9,11,24H,10H2
InChIKeyMTEHWLPUVFOWMY-UHFFFAOYSA-N
XLogP3.90
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(9-benzyl-6-chloropurin-8-yl)phenol?
The IUPAC name of 4-(9-benzyl-6-chloropurin-8-yl)phenol (CID 171791694) is 4-(9-benzyl-6-chloropurin-8-yl)phenol.
What is the SMILES notation for 4-(9-benzyl-6-chloropurin-8-yl)phenol?
The canonical SMILES for 4-(9-benzyl-6-chloropurin-8-yl)phenol is Oc1ccc(-c2nc3c(Cl)ncnc3n2Cc2ccccc2)cc1.
What is the InChIKey of 4-(9-benzyl-6-chloropurin-8-yl)phenol?
The InChIKey is MTEHWLPUVFOWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-16-15-18(21-11-20-16)23(10-12-4-2-1-3-5-12)17(22-15)13-6-8-14(24)9-7-13/h1-9,11,24H,10H2.
What are the key properties of 4-(9-benzyl-6-chloropurin-8-yl)phenol?
4-(9-benzyl-6-chloropurin-8-yl)phenol has a molecular weight of 336.78 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-benzyl-6-chloropurin-8-yl)phenol is sourced from PubChem (CID 171791694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).