8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C9H12BrN4O3+ — CID 85289440

IUPAC8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Br)=[N+]2CCO)N(C)C1=O
InChIInChI=1S/C9H12BrN4O3/c1-12-6-5(7(16)13(2)9(12)17)14(3-4-15)8(10)11-6/h5,15H,3-4H2,1-2H3/q+1
InChIKeyXVKHMQRMHQUOJW-UHFFFAOYSA-N
MW304.12 g/mol
LogP-0.95
Rot. Bonds2

About 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 85289440) has the molecular formula C9H12BrN4O3+ and a molecular weight of 304.12 g/mol. Its IUPAC name is 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID85289440
Molecular FormulaC9H12BrN4O3+
Molecular Weight304.12 g/mol
Exact Mass303.01
IUPAC Name8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Br)=[N+]2CCO)N(C)C1=O
InChIInChI=1S/C9H12BrN4O3/c1-12-6-5(7(16)13(2)9(12)17)14(3-4-15)8(10)11-6/h5,15H,3-4H2,1-2H3/q+1
InChIKeyXVKHMQRMHQUOJW-UHFFFAOYSA-N
XLogP-0.95
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

8-bromo-1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 78203575
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984
7-(2,3-dihydroxypropyl)-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78227579
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569
8-amino-1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 78169388
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78354219
8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78296192
7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73448619
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-propyl-5H-purin-7-ium-2,6-dione
CID 74770872
2-[[1,3-dimethyl-7-(2-methylprop-2-enyl)-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetamide
CID 78207897

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 85289440) is 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(Br)=[N+]2CCO)N(C)C1=O.
What is the InChIKey of 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is XVKHMQRMHQUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN4O3/c1-12-6-5(7(16)13(2)9(12)17)14(3-4-15)8(10)11-6/h5,15H,3-4H2,1-2H3/q+1.
What are the key properties of 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 304.12 g/mol, XLogP of -0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 85289440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).