7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane

C44H58Br2Cl2N8O6S2 — CID 157459210

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane
SMILESC.CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl
InChIInChI=1S/C21H27BrN4O3S.C21H25BrN4O3S.CH2Cl2.CH4/c2*1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;2-1-3;/h7,9-11,15,27H,6,8,12H2,1-5H3;7,9-11H,6,8,12H2,1-5H3;1H2;1H4
InChIKeyBTSNAKSWKWWIQQ-UHFFFAOYSA-N
MW1089.85 g/mol
LogP8.82
Rot. Bonds14

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane (PubChem CID 157459210) has the molecular formula C44H58Br2Cl2N8O6S2 and a molecular weight of 1089.85 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane
PubChem CID157459210
Molecular FormulaC44H58Br2Cl2N8O6S2
Molecular Weight1089.85 g/mol
Exact Mass1086.17
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane
SMILESC.CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl
InChIInChI=1S/C21H27BrN4O3S.C21H25BrN4O3S.CH2Cl2.CH4/c2*1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;2-1-3;/h7,9-11,15,27H,6,8,12H2,1-5H3;7,9-11H,6,8,12H2,1-5H3;1H2;1H4
InChIKeyBTSNAKSWKWWIQQ-UHFFFAOYSA-N
XLogP8.82
TPSA160.94 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.85
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane with MolForge

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Related Compounds

7-(3-bromobenzyl)-8-[(3-chloro-2-hydroxypropyl)sulfanyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3109629
2-[7-[(3-Bromophenyl)methyl]-3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-8-yl]sulfanylbutanoic acid
CID 71111715
7-(3-bromobenzyl)-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-ylthio)-1H-purine-2,6(3H,7H)-dione
CID 90403637
7-(3-bromobenzyl)-8-(1-hydroxy-2-methylpropan-2-ylthio)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 90404054
7-(3-bromobenzyl)-8-(3-hydroxy-2-methylhexan-2-ylthio)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 90404149
2-[7-[(3-Bromophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylbutanoic acid
CID 90425672
7-[(3-Bromophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione
CID 90443832
7-[(3-Bromophenyl)methyl]-8-(3-hydroxy-2-methylpropyl)sulfanyl-1,3-dimethylpurine-2,6-dione
CID 132095121
7-[(3-Bromophenyl)methyl]-8-(4-hydroxy-2-methylbutyl)sulfanyl-1,3-dimethylpurine-2,6-dione
CID 132095122
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane
CID 157164042
2-bromo-2-methylpropanal;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanal;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
CID 157269031
2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1-hydroxybutan-2-yl)-2-methylpropanamide;2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide
CID 157565811

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane (CID 157459210) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane is C.CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane?
The InChIKey is BTSNAKSWKWWIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3S.C21H25BrN4O3S.CH2Cl2.CH4/c2*1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;2-1-3;/h7,9-11,15,27H,6,8,12H2,1-5H3;7,9-11H,6,8,12H2,1-5H3;1H2;1H4.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane has a molecular weight of 1089.85 g/mol, XLogP of 8.82, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane;methane is sourced from PubChem (CID 157459210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).