1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione

C16H17BrN4O2S — CID 7956698

IUPAC1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C16H17BrN4O2S/c1-19-10-18-14-13(19)15(22)21(16(23)20(14)2)8-3-9-24-12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXRFSPLJCGHZOSO-UHFFFAOYSA-N
MW409.31 g/mol
LogP2.38
Rot. Bonds5

About 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione

1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 7956698) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
PubChem CID7956698
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCSc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C16H17BrN4O2S/c1-19-10-18-14-13(19)15(22)21(16(23)20(14)2)8-3-9-24-12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXRFSPLJCGHZOSO-UHFFFAOYSA-N
XLogP2.38
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione (CID 7956698) is 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSc1ccc(Br)cc1)c(=O)n2C.
What is the InChIKey of 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is XRFSPLJCGHZOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-19-10-18-14-13(19)15(22)21(16(23)20(14)2)8-3-9-24-12-6-4-11(17)5-7-12/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione?
1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 409.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)sulfanylpropyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 7956698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).