7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione

C21H27BrN4O3S — CID 90404149

IUPAC7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C21H27BrN4O3S/c1-6-8-15(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/h7,9-11,15,27H,6,8,12H2,1-5H3
InChIKeyZOTJJGLJMKFBGA-UHFFFAOYSA-N
MW495.44 g/mol
LogP3.28
Rot. Bonds7

About 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione (PubChem CID 90404149) has the molecular formula C21H27BrN4O3S and a molecular weight of 495.44 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione
PubChem CID90404149
Molecular FormulaC21H27BrN4O3S
Molecular Weight495.44 g/mol
Exact Mass494.10
IUPAC Name7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C21H27BrN4O3S/c1-6-8-15(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/h7,9-11,15,27H,6,8,12H2,1-5H3
InChIKeyZOTJJGLJMKFBGA-UHFFFAOYSA-N
XLogP3.28
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione (CID 90404149) is 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione is CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZOTJJGLJMKFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3S/c1-6-8-15(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/h7,9-11,15,27H,6,8,12H2,1-5H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 495.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90404149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).