8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione

C10H13BrN4O2 — CID 82465330

IUPAC8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione
SMILESCCC(C)n1c(=O)[nH]c(=O)c2[nH]c(CBr)nc21
InChIInChI=1S/C10H13BrN4O2/c1-3-5(2)15-8-7(9(16)14-10(15)17)12-6(4-11)13-8/h5H,3-4H2,1-2H3,(H,12,13)(H,14,16,17)
InChIKeyCFNFJTVCUYDMAA-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.28
Rot. Bonds3

About 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione

8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione (PubChem CID 82465330) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione
PubChem CID82465330
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC Name8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione
SMILESCCC(C)n1c(=O)[nH]c(=O)c2[nH]c(CBr)nc21
InChIInChI=1S/C10H13BrN4O2/c1-3-5(2)15-8-7(9(16)14-10(15)17)12-6(4-11)13-8/h5H,3-4H2,1-2H3,(H,12,13)(H,14,16,17)
InChIKeyCFNFJTVCUYDMAA-UHFFFAOYSA-N
XLogP1.28
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yl-8-hydrazinyl-7-methylpurine-2,6-dione
CID 82464271
3-butan-2-yl-5-propan-2-yl-1H-imidazo[4,5-b]pyridin-2-one
CID 155427728
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144
8-bromo-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 82465354
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
1-butan-2-yl-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598288
8-(bromomethyl)-1-ethyl-3-methyl-7H-purine-2,6-dione
CID 82465244
8-(3-aminopropylamino)-3-butan-2-yl-7-methylpurine-2,6-dione
CID 82464265
3-ethyl-8-(2-methoxyethyl)-7H-purine-2,6-dione
CID 112568930
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione?
The IUPAC name of 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione (CID 82465330) is 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione?
The canonical SMILES for 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione is CCC(C)n1c(=O)[nH]c(=O)c2[nH]c(CBr)nc21.
What is the InChIKey of 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione?
The InChIKey is CFNFJTVCUYDMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c1-3-5(2)15-8-7(9(16)14-10(15)17)12-6(4-11)13-8/h5H,3-4H2,1-2H3,(H,12,13)(H,14,16,17).
What are the key properties of 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione?
8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione has a molecular weight of 301.14 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(bromomethyl)-3-butan-2-yl-7H-purine-2,6-dione is sourced from PubChem (CID 82465330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).