8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione

C16H21BrN4O2 — CID 57498874

IUPAC8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
SMILESC=CCCCn1c(=O)c2c(nc(Br)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C16H21BrN4O2/c1-5-6-7-9-21-14(22)12-13(19(4)16(21)23)18-15(17)20(12)10-8-11(2)3/h5,8H,1,6-7,9-10H2,2-4H3
InChIKeyKOTFZIANNISFMJ-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.59
Rot. Bonds6

About 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione

8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione (PubChem CID 57498874) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
PubChem CID57498874
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
SMILESC=CCCCn1c(=O)c2c(nc(Br)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C16H21BrN4O2/c1-5-6-7-9-21-14(22)12-13(19(4)16(21)23)18-15(17)20(12)10-8-11(2)3/h5,8H,1,6-7,9-10H2,2-4H3
InChIKeyKOTFZIANNISFMJ-UHFFFAOYSA-N
XLogP2.59
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione
CID 57498873
2-bromo-5,6-dimethyl-3-(3-methylbut-2-enyl)imidazo[4,5-d]pyridazine-4,7-dione
CID 154144989
8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90440986
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CID 2775881
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-bromo-3-methyl-7-(2-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66753452
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
1-hex-5-enyl-3-methyl-7H-purine-2,6-dione
CID 54231179
8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403261

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione?
The IUPAC name of 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione (CID 57498874) is 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione?
The canonical SMILES for 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione is C=CCCCn1c(=O)c2c(nc(Br)n2CC=C(C)C)n(C)c1=O.
What is the InChIKey of 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione?
The InChIKey is KOTFZIANNISFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-5-6-7-9-21-14(22)12-13(19(4)16(21)23)18-15(17)20(12)10-8-11(2)3/h5,8H,1,6-7,9-10H2,2-4H3.
What are the key properties of 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione?
8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione has a molecular weight of 381.27 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione is sourced from PubChem (CID 57498874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).