8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane

C35H49Br3IN11O8 — CID 161068132

IUPAC8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane
SMILESCCCCn1c(=O)c2c(nc(Br)n2CC)n(C)c1=O.CCI.CCn1c(Br)nc2c1c(=O)n(CCCO)c(=O)n2C.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Br)=N2
InChIInChI=1S/C12H17BrN4O2.C11H15BrN4O3.C10H12BrN3O3.C2H5I/c1-4-6-7-17-10(18)8-9(15(3)12(17)19)14-11(13)16(8)5-2;1-3-15-7-8(13-10(15)12)14(2)11(19)16(9(7)18)5-4-6-17;1-13-8-6(5-7(11)12-8)9(16)14(10(13)17)3-2-4-15;1-2-3/h4-7H2,1-3H3;17H,3-6H2,1-2H3;15H,2-5H2,1H3;2H2,1H3
InChIKeyUEHOFCWLHPCSQE-UHFFFAOYSA-N
MW1118.46 g/mol
LogP2.89
Rot. Bonds11

About 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane

8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane (PubChem CID 161068132) has the molecular formula C35H49Br3IN11O8 and a molecular weight of 1118.46 g/mol. Its IUPAC name is 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane.

Molecular Properties

Compound Name8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane
PubChem CID161068132
Molecular FormulaC35H49Br3IN11O8
Molecular Weight1118.46 g/mol
Exact Mass1115.04
IUPAC Name8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane
SMILESCCCCn1c(=O)c2c(nc(Br)n2CC)n(C)c1=O.CCI.CCn1c(Br)nc2c1c(=O)n(CCCO)c(=O)n2C.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Br)=N2
InChIInChI=1S/C12H17BrN4O2.C11H15BrN4O3.C10H12BrN3O3.C2H5I/c1-4-6-7-17-10(18)8-9(15(3)12(17)19)14-11(13)16(8)5-2;1-3-15-7-8(13-10(15)12)14(2)11(19)16(9(7)18)5-4-6-17;1-13-8-6(5-7(11)12-8)9(16)14(10(13)17)3-2-4-15;1-2-3/h4-7H2,1-3H3;17H,3-6H2,1-2H3;15H,2-5H2,1H3;2H2,1H3
InChIKeyUEHOFCWLHPCSQE-UHFFFAOYSA-N
XLogP2.89
TPSA220.46 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane with MolForge

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Related Compounds

8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-bromo-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione
CID 90403261
8-bromo-1-butyl-3-methyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90440986
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
1-(3-hydroxypropyl)-7-[[4-(iodomethyl)phenyl]methyl]-3-methyl-8-propoxypurine-2,6-dione
CID 130445695
8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
CID 57498874
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
6-butyl-3-(3-hydroxypropyl)-1-methyl-7-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidine-2,4-dione
CID 129113175
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725
CID 123831791
CID 123831791
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-pentoxypurine-2,6-dione
CID 90403103

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane?
The IUPAC name of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane (CID 161068132) is 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane.
What is the SMILES notation for 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane?
The canonical SMILES for 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane is CCCCn1c(=O)c2c(nc(Br)n2CC)n(C)c1=O.CCI.CCn1c(Br)nc2c1c(=O)n(CCCO)c(=O)n2C.Cn1c2c(c(=O)n(CCCO)c1=O)CC(Br)=N2.
What is the InChIKey of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane?
The InChIKey is UEHOFCWLHPCSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2.C11H15BrN4O3.C10H12BrN3O3.C2H5I/c1-4-6-7-17-10(18)8-9(15(3)12(17)19)14-11(13)16(8)5-2;1-3-15-7-8(13-10(15)12)14(2)11(19)16(9(7)18)5-4-6-17;1-13-8-6(5-7(11)12-8)9(16)14(10(13)17)3-2-4-15;1-2-3/h4-7H2,1-3H3;17H,3-6H2,1-2H3;15H,2-5H2,1H3;2H2,1H3.
What are the key properties of 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane?
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane has a molecular weight of 1118.46 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione;8-bromo-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;6-bromo-3-(3-hydroxypropyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;iodoethane is sourced from PubChem (CID 161068132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).