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

C18H21BrN4O3S — CID 90404054

IUPAC7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SC(C)(C)CO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H21BrN4O3S/c1-18(2,10-24)27-16-20-14-13(15(25)22(4)17(26)21(14)3)23(16)9-11-6-5-7-12(19)8-11/h5-8,24H,9-10H2,1-4H3
InChIKeyQMCRPLOECSOICU-UHFFFAOYSA-N
MW453.36 g/mol
LogP2.11
Rot. Bonds5

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

7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione (PubChem CID 90404054) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione
PubChem CID90404054
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC Name7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(SC(C)(C)CO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C18H21BrN4O3S/c1-18(2,10-24)27-16-20-14-13(15(25)22(4)17(26)21(14)3)23(16)9-11-6-5-7-12(19)8-11/h5-8,24H,9-10H2,1-4H3
InChIKeyQMCRPLOECSOICU-UHFFFAOYSA-N
XLogP2.11
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 52.11
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-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione (CID 90404054) is 7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(SC(C)(C)CO)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is QMCRPLOECSOICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-18(2,10-24)27-16-20-14-13(15(25)22(4)17(26)21(14)3)23(16)9-11-6-5-7-12(19)8-11/h5-8,24H,9-10H2,1-4H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 453.36 g/mol, XLogP of 2.11, 5 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-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90404054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).