1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C31H32Br3N7O6 — CID 158541459

IUPAC1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCc1cccc(Br)c1.Cn1c(=O)c2c(nc(CO)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(CO)=N2
InChIInChI=1S/C15H15BrN4O3.C9H11N3O3.C7H6Br2/c1-18-13-12(14(22)19(2)15(18)23)20(11(8-21)17-13)7-9-4-3-5-10(16)6-9;1-11-7-6(3-5(4-13)10-7)8(14)12(2)9(11)15;8-5-6-2-1-3-7(9)4-6/h3-6,21H,7-8H2,1-2H3;13H,3-4H2,1-2H3;1-4H,5H2
InChIKeyHOOLNXHGXDLPFQ-UHFFFAOYSA-N
MW838.35 g/mol
LogP2.79
Rot. Bonds5

About 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158541459) has the molecular formula C31H32Br3N7O6 and a molecular weight of 838.35 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID158541459
Molecular FormulaC31H32Br3N7O6
Molecular Weight838.35 g/mol
Exact Mass835.00
IUPAC Name1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESBrCc1cccc(Br)c1.Cn1c(=O)c2c(nc(CO)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(CO)=N2
InChIInChI=1S/C15H15BrN4O3.C9H11N3O3.C7H6Br2/c1-18-13-12(14(22)19(2)15(18)23)20(11(8-21)17-13)7-9-4-3-5-10(16)6-9;1-11-7-6(3-5(4-13)10-7)8(14)12(2)9(11)15;8-5-6-2-1-3-7(9)4-6/h3-6,21H,7-8H2,1-2H3;13H,3-4H2,1-2H3;1-4H,5H2
InChIKeyHOOLNXHGXDLPFQ-UHFFFAOYSA-N
XLogP2.79
TPSA158.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

7-(3-bromobenzyl)-1,3-dimethyl-8-[(tetrahydro-2-furanylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 2815785
7-(3-bromobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986264
8-[2-(3-Bromo-phenyl)-vinyl]-3-(3-hydroxy-propyl)-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione
CID 10646889
8-[2-(3-Bromo-phenyl)-vinyl]-3-(2-hydroxy-ethyl)-7-methyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione
CID 10741227
3-Benzyl-1-[(3-bromophenyl)methyl]-7-ethylpurine-2,6-dione
CID 16285128
8-[2-(3-bromophenyl)ethyl]-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155520967
9-[(3-bromophenyl)methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155548780
7-(3-bromobenzyl)-8-ethoxy-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1105400
7-[(3-Bromophenyl)methyl]-8-[(2-hydroxyethyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3139404
1-(3-Bromo-benzyl)-3,7-dimethyl-8-piperidin-1-yl-3,7-dihydro-purine-2,6-dione
CID 651123
7-(3-Bromo-benzyl)-8-(2-hydroxy-propylamino)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 654291
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 1105402

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158541459) is 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is BrCc1cccc(Br)c1.Cn1c(=O)c2c(nc(CO)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c2c(c(=O)n(C)c1=O)CC(CO)=N2.
What is the InChIKey of 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is HOOLNXHGXDLPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3.C9H11N3O3.C7H6Br2/c1-18-13-12(14(22)19(2)15(18)23)20(11(8-21)17-13)7-9-4-3-5-10(16)6-9;1-11-7-6(3-5(4-13)10-7)8(14)12(2)9(11)15;8-5-6-2-1-3-7(9)4-6/h3-6,21H,7-8H2,1-2H3;13H,3-4H2,1-2H3;1-4H,5H2.
What are the key properties of 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 838.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(bromomethyl)benzene;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;6-(hydroxymethyl)-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).