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

C13H20BrN4O4+ — CID 78219658

IUPAC8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(C)OCC(O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H20BrN4O4/c1-7(2)22-6-8(19)5-18-9-10(15-12(18)14)16(3)13(21)17(4)11(9)20/h7-9,19H,5-6H2,1-4H3/q+1
InChIKeySMHFFCXYSDXKHH-UHFFFAOYSA-N
MW376.23 g/mol
LogP-0.16
Rot. Bonds5

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

8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78219658) has the molecular formula C13H20BrN4O4+ and a molecular weight of 376.23 g/mol. Its IUPAC name is 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78219658
Molecular FormulaC13H20BrN4O4+
Molecular Weight376.23 g/mol
Exact Mass375.07
IUPAC Name8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCC(C)OCC(O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C13H20BrN4O4/c1-7(2)22-6-8(19)5-18-9-10(15-12(18)14)16(3)13(21)17(4)11(9)20/h7-9,19H,5-6H2,1-4H3/q+1
InChIKeySMHFFCXYSDXKHH-UHFFFAOYSA-N
XLogP-0.16
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,3-Dihydroxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 11608561
8-bromo-7-(2-hydroxy-3-prop-2-enoxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 72728184
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
7-(2-Hydroxy-3-propan-2-yloxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327275
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(propylamino)-5H-purin-7-ium-2,6-dione
CID 73327314
7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73753838
7-[3-(diethylamino)-2-hydroxypropyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74472133
7-(2,3-dihydroxypropyl)-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74581004
7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 74688308
8-(azepan-1-ium-1-ylidene)-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purine-2,6-dione
CID 74688309

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 78219658) is 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC(C)OCC(O)C[N+]1=C(Br)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is SMHFFCXYSDXKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN4O4/c1-7(2)22-6-8(19)5-18-9-10(15-12(18)14)16(3)13(21)17(4)11(9)20/h7-9,19H,5-6H2,1-4H3/q+1.
What are the key properties of 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 376.23 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78219658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).