8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione

C11H16BrN4O2+ — CID 74526079

IUPAC8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(Br)N=C2C1C(=O)N(CC)C(=O)N2C
InChIInChI=1S/C11H16BrN4O2/c1-4-6-16-7-8(13-10(16)12)14(3)11(18)15(5-2)9(7)17/h7H,4-6H2,1-3H3/q+1
InChIKeyCLBKZJLOWNZZOO-UHFFFAOYSA-N
MW316.18 g/mol
LogP0.85
Rot. Bonds3

About 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione

8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione (PubChem CID 74526079) has the molecular formula C11H16BrN4O2+ and a molecular weight of 316.18 g/mol. Its IUPAC name is 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
PubChem CID74526079
Molecular FormulaC11H16BrN4O2+
Molecular Weight316.18 g/mol
Exact Mass315.05
IUPAC Name8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione
SMILESCCC[N+]1=C(Br)N=C2C1C(=O)N(CC)C(=O)N2C
InChIInChI=1S/C11H16BrN4O2/c1-4-6-16-7-8(13-10(16)12)14(3)11(18)15(5-2)9(7)17/h7H,4-6H2,1-3H3/q+1
InChIKeyCLBKZJLOWNZZOO-UHFFFAOYSA-N
XLogP0.85
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1,3,9-Trimethyl-2,6-dioxo-4,5-dihydropurine-8-carbaldehyde
CID 138981866
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
8-Bromo-1,3-dimethyl-7-(2-oxopropyl)-1,3,4,5,7-pentahydropurine-2,6-dione
CID 3591427
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione (CID 74526079) is 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione is CCC[N+]1=C(Br)N=C2C1C(=O)N(CC)C(=O)N2C.
What is the InChIKey of 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
The InChIKey is CLBKZJLOWNZZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN4O2/c1-4-6-16-7-8(13-10(16)12)14(3)11(18)15(5-2)9(7)17/h7H,4-6H2,1-3H3/q+1.
What are the key properties of 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione?
8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione has a molecular weight of 316.18 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-ethyl-3-methyl-7-propyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74526079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).