8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione

C14H21BrN4O2 — CID 3137699

IUPAC8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21BrN4O2/c1-4-5-6-7-8-9-19-10-11(16-13(19)15)17(2)14(21)18(3)12(10)20/h4-9H2,1-3H3
InChIKeyDJLWERPXJYURCC-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.17
Rot. Bonds6

About 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione

8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione (PubChem CID 3137699) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
PubChem CID3137699
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H21BrN4O2/c1-4-5-6-7-8-9-19-10-11(16-13(19)15)17(2)14(21)18(3)12(10)20/h4-9H2,1-3H3
InChIKeyDJLWERPXJYURCC-UHFFFAOYSA-N
XLogP2.17
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-[3-[1-(3-aminopropyl)-8-bromo-3-methyl-2,6-dioxopurin-7-yl]propylsulfanyl]-1,3-dimethyl-7-pentylpurine-2,6-dione;hydrochloride
CID 126522488
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-bromo-7-[(2R)-2-bromobutyl]-1,3-dimethylpurine-2,6-dione
CID 7021213
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
2-(7-decyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3506716
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione (CID 3137699) is 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione is CCCCCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is DJLWERPXJYURCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-4-5-6-7-8-9-19-10-11(16-13(19)15)17(2)14(21)18(3)12(10)20/h4-9H2,1-3H3.
What are the key properties of 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione?
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 357.25 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3137699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).