8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione

C10H13BrN4O3 — CID 111126928

IUPAC8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CCCO)c2n(C)c1=O
InChIInChI=1S/C10H13BrN4O3/c1-13-7-6(8(17)14(2)10(13)18)12-9(11)15(7)4-3-5-16/h16H,3-5H2,1-2H3
InChIKeyTZNKKWNFMKQZTR-UHFFFAOYSA-N
MW317.14 g/mol
LogP-0.42
Rot. Bonds3

About 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione

8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 111126928) has the molecular formula C10H13BrN4O3 and a molecular weight of 317.14 g/mol. Its IUPAC name is 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
PubChem CID111126928
Molecular FormulaC10H13BrN4O3
Molecular Weight317.14 g/mol
Exact Mass316.02
IUPAC Name8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CCCO)c2n(C)c1=O
InChIInChI=1S/C10H13BrN4O3/c1-13-7-6(8(17)14(2)10(13)18)12-9(11)15(7)4-3-5-16/h16H,3-5H2,1-2H3
InChIKeyTZNKKWNFMKQZTR-UHFFFAOYSA-N
XLogP-0.42
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-bromo-1,3-dimethyl-9-(3-methylbutyl)purine-2,6-dione
CID 38837894
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
8-bromo-9-[(2,2-dichlorocyclopropyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16617272
8-bromo-9-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 39533757
8-bromo-1,3-dimethyl-9-propan-2-ylpurine-2,6-dione
CID 82463734
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
CID 82463788
8-bromo-9-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 27954450
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 34527991
1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione (CID 111126928) is 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2nc(Br)n(CCCO)c2n(C)c1=O.
What is the InChIKey of 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is TZNKKWNFMKQZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3/c1-13-7-6(8(17)14(2)10(13)18)12-9(11)15(7)4-3-5-16/h16H,3-5H2,1-2H3.
What are the key properties of 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione?
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 317.14 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 111126928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).