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

C10H14BrN4O3+ — CID 76845709

IUPAC8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h5-6,16H,4H2,1-3H3/q+1
InChIKeyUDGSKXPZVBHEIG-UHFFFAOYSA-N
MW318.15 g/mol
LogP-0.56
Rot. Bonds2

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

8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 76845709) has the molecular formula C10H14BrN4O3+ and a molecular weight of 318.15 g/mol. Its IUPAC name is 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID76845709
Molecular FormulaC10H14BrN4O3+
Molecular Weight318.15 g/mol
Exact Mass317.02
IUPAC Name8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H14BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h5-6,16H,4H2,1-3H3/q+1
InChIKeyUDGSKXPZVBHEIG-UHFFFAOYSA-N
XLogP-0.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 5-0.56
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

7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
7-(beta-Hydroxyethyl)theophylline
CID 73160569
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
8-(2-hydroxypropylamino)-1,3-dimethyl-7-(2-methylpropyl)-5H-purin-7-ium-2,6-dione
CID 73327309
Methylcoffanolamin; Methylcoffanolamine; Rhinoptil
CID 73414693
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
1,3-diethyl-8-(hydroxymethyl)-7-methyl-5H-purin-7-ium-2,6-dione
CID 74003468
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
1,3-dimethyl-7-(oxiran-2-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 74502748
8-bromo-1,7-diethyl-3-methyl-5H-purin-7-ium-2,6-dione
CID 74526078

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 76845709) is 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC(O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is UDGSKXPZVBHEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN4O3/c1-5(16)4-15-6-7(12-9(15)11)13(2)10(18)14(3)8(6)17/h5-6,16H,4H2,1-3H3/q+1.
What are the key properties of 8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-bromo-7-(2-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 318.15 g/mol, XLogP of -0.56, 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-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 76845709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).