8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione

C10H12Br2N4O2 — CID 16810382

IUPAC8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
SMILESCC(Br)CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H12Br2N4O2/c1-5(11)3-4-16-6-7(13-9(16)12)15(2)10(18)14-8(6)17/h5H,3-4H2,1-2H3,(H,14,17,18)
InChIKeyNZAGOZLDUKZZMA-UHFFFAOYSA-N
MW380.04 g/mol
LogP1.36
Rot. Bonds3

About 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione

8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione (PubChem CID 16810382) has the molecular formula C10H12Br2N4O2 and a molecular weight of 380.04 g/mol. Its IUPAC name is 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
PubChem CID16810382
Molecular FormulaC10H12Br2N4O2
Molecular Weight380.04 g/mol
Exact Mass377.93
IUPAC Name8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
SMILESCC(Br)CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H12Br2N4O2/c1-5(11)3-4-16-6-7(13-9(16)12)15(2)10(18)14-8(6)17/h5H,3-4H2,1-2H3,(H,14,17,18)
InChIKeyNZAGOZLDUKZZMA-UHFFFAOYSA-N
XLogP1.36
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.04
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
2-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)ethyl carbamimidothioate
CID 1396558
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
azepan-1-ium;3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propanoic acid
CID 126957435
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 4899596
8-bromo-7-[(2R)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 40790306
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-bromo-3-methyl-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 663033
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]-3-methylpurine-2,6-dione
CID 4897575

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione (CID 16810382) is 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione is CC(Br)CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione?
The InChIKey is NZAGOZLDUKZZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N4O2/c1-5(11)3-4-16-6-7(13-9(16)12)15(2)10(18)14-8(6)17/h5H,3-4H2,1-2H3,(H,14,17,18).
What are the key properties of 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione?
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione has a molecular weight of 380.04 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 16810382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).