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

C10H14BrN4O4+ — CID 76845703

IUPAC8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Br)=[N+]2CC(O)CO)N(C)C1=O
InChIInChI=1S/C10H14BrN4O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)3-5(17)4-16/h5-6,16-17H,3-4H2,1-2H3/q+1
InChIKeyYDLNDGSMLURXBU-UHFFFAOYSA-N
MW334.15 g/mol
LogP-1.59
Rot. Bonds3

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

8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 76845703) has the molecular formula C10H14BrN4O4+ and a molecular weight of 334.15 g/mol. Its IUPAC name is 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID76845703
Molecular FormulaC10H14BrN4O4+
Molecular Weight334.15 g/mol
Exact Mass333.02
IUPAC Name8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(Br)=[N+]2CC(O)CO)N(C)C1=O
InChIInChI=1S/C10H14BrN4O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)3-5(17)4-16/h5-6,16-17H,3-4H2,1-2H3/q+1
InChIKeyYDLNDGSMLURXBU-UHFFFAOYSA-N
XLogP-1.59
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
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
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-(2,3-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
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74548769
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
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(methylamino)-5H-purin-7-ium-2,6-dione
CID 74806807
7-[3-(diethylamino)-2-hydroxypropyl]-8-(hydroxymethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608947
8-(hydroxymethyl)-1,3-dimethyl-7-(3-oxobutyl)-5H-purin-7-ium-2,6-dione
CID 75608984

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 76845703) is 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(Br)=[N+]2CC(O)CO)N(C)C1=O.
What is the InChIKey of 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is YDLNDGSMLURXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN4O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)3-5(17)4-16/h5-6,16-17H,3-4H2,1-2H3/q+1.
What are the key properties of 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 334.15 g/mol, XLogP of -1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-(2,3-dihydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 76845703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).