7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione

C18H21BrN4O2S — CID 3109617

IUPAC7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione
SMILESCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C18H21BrN4O2S/c1-3-4-5-9-26-18-20-15-14(16(24)21-17(25)22(15)2)23(18)11-12-7-6-8-13(19)10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,21,24,25)
InChIKeyOQKILCHFYOUMPM-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.52
Rot. Bonds7

About 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione (PubChem CID 3109617) has the molecular formula C18H21BrN4O2S and a molecular weight of 437.36 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione
PubChem CID3109617
Molecular FormulaC18H21BrN4O2S
Molecular Weight437.36 g/mol
Exact Mass436.06
IUPAC Name7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione
SMILESCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C18H21BrN4O2S/c1-3-4-5-9-26-18-20-15-14(16(24)21-17(25)22(15)2)23(18)11-12-7-6-8-13(19)10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,21,24,25)
InChIKeyOQKILCHFYOUMPM-UHFFFAOYSA-N
XLogP3.52
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione (CID 3109617) is 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione is CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione?
The InChIKey is OQKILCHFYOUMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2S/c1-3-4-5-9-26-18-20-15-14(16(24)21-17(25)22(15)2)23(18)11-12-7-6-8-13(19)10-12/h6-8,10H,3-5,9,11H2,1-2H3,(H,21,24,25).
What are the key properties of 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione has a molecular weight of 437.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-3-methyl-8-pentylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).