8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione

C10H11BrN4O3 — CID 3126123

IUPAC8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCC(=O)C(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H11BrN4O3/c1-4(5(2)16)15-6-7(12-9(15)11)14(3)10(18)13-8(6)17/h4H,1-3H3,(H,13,17,18)
InChIKeySVSPOEAZYCDBKE-UHFFFAOYSA-N
MW315.13 g/mol
LogP0.34
Rot. Bonds2

About 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione

8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione (PubChem CID 3126123) has the molecular formula C10H11BrN4O3 and a molecular weight of 315.13 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
PubChem CID3126123
Molecular FormulaC10H11BrN4O3
Molecular Weight315.13 g/mol
Exact Mass314.00
IUPAC Name8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
SMILESCC(=O)C(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C10H11BrN4O3/c1-4(5(2)16)15-6-7(12-9(15)11)14(3)10(18)13-8(6)17/h4H,1-3H3,(H,13,17,18)
InChIKeySVSPOEAZYCDBKE-UHFFFAOYSA-N
XLogP0.34
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-8-[(4-methylpiperazin-1-yl)methyl]-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 28874890
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 25338180
8-bromo-3-methyl-7-(2-oxo-1,2-diphenylethyl)purine-2,6-dione
CID 3319041
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-bromo-3-methyl-7-(3-methyl-1-phenylsulfanylbutyl)purine-2,6-dione
CID 66754475
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-bromo-7-(3-butoxy-2-hydroxypropyl)-3-methylpurine-2,6-dione
CID 3103840
8-bromo-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione
CID 4899596

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione (CID 3126123) is 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione is CC(=O)C(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
The InChIKey is SVSPOEAZYCDBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4O3/c1-4(5(2)16)15-6-7(12-9(15)11)14(3)10(18)13-8(6)17/h4H,1-3H3,(H,13,17,18).
What are the key properties of 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione?
8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione has a molecular weight of 315.13 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione is sourced from PubChem (CID 3126123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).