8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C15H15BrN4O2S — CID 56950927

IUPAC8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C15H15BrN4O2S/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3
InChIKeyWVALAYLVPWLNQN-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.03
Rot. Bonds3

About 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 56950927) has the molecular formula C15H15BrN4O2S and a molecular weight of 395.28 g/mol. Its IUPAC name is 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID56950927
Molecular FormulaC15H15BrN4O2S
Molecular Weight395.28 g/mol
Exact Mass394.01
IUPAC Name8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIInChI=1S/C15H15BrN4O2S/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3
InChIKeyWVALAYLVPWLNQN-UHFFFAOYSA-N
XLogP2.03
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 56950927) is 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SCc3ccc(Br)cc3)n2C)n(C)c1=O.
What is the InChIKey of 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is WVALAYLVPWLNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O2S/c1-18-11-12(19(2)15(22)20(3)13(11)21)17-14(18)23-8-9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 395.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-bromophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 56950927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).