8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione

C9H11BrN4O2 — CID 82463686

IUPAC8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(CBr)n(C)c2n(C)c1=O
InChIInChI=1S/C9H11BrN4O2/c1-12-5(4-10)11-6-7(12)13(2)9(16)14(3)8(6)15/h4H2,1-3H3
InChIKeyMCPGWAIRSNOECT-UHFFFAOYSA-N
MW287.12 g/mol
LogP-0.13
Rot. Bonds1

About 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione

8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione (PubChem CID 82463686) has the molecular formula C9H11BrN4O2 and a molecular weight of 287.12 g/mol. Its IUPAC name is 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
PubChem CID82463686
Molecular FormulaC9H11BrN4O2
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(CBr)n(C)c2n(C)c1=O
InChIInChI=1S/C9H11BrN4O2/c1-12-5(4-10)11-6-7(12)13(2)9(16)14(3)8(6)15/h4H2,1-3H3
InChIKeyMCPGWAIRSNOECT-UHFFFAOYSA-N
XLogP-0.13
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734
8-(2-aminoethylsulfanyl)-1,3,9-trimethylpurine-2,6-dione
CID 134065116
8-(3-aminopropyl)-1,3-dimethyl-9-propylpurine-2,6-dione
CID 82463751
8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
9-(2-methoxyethyl)-1,3-dimethyl-8-(methylaminomethyl)purine-2,6-dione
CID 82463817
9-ethyl-1,3-dimethyl-8-(piperazin-1-ylmethyl)purine-2,6-dione
CID 82463713
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
CID 82463788

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione?
The IUPAC name of 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione (CID 82463686) is 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione is Cn1c(=O)c2nc(CBr)n(C)c2n(C)c1=O.
What is the InChIKey of 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione?
The InChIKey is MCPGWAIRSNOECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4O2/c1-12-5(4-10)11-6-7(12)13(2)9(16)14(3)8(6)15/h4H2,1-3H3.
What are the key properties of 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione?
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione has a molecular weight of 287.12 g/mol, XLogP of -0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione is sourced from PubChem (CID 82463686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).