About 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide
6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide (PubChem CID 71740778) has the molecular formula C37H37BrN6S
and a molecular weight of 677.72 g/mol. Its IUPAC name is 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide.
Molecular Properties
| Compound Name | 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide |
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| PubChem CID | 71740778 |
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| Molecular Formula | C37H37BrN6S |
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| Molecular Weight | 677.72 g/mol |
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| Exact Mass | 676.20 |
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| IUPAC Name | 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide |
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| SMILES | [Br-].c1ccc(CSc2ncnc3c2ncn3Cc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C37H37N6S.BrH/c1-2-6-33(7-3-1)26-44-37-35-36(38-27-39-37)43(28-40-35)25-32-16-12-30(13-17-32)9-8-29-10-14-31(15-11-29)24-41-22-18-34(19-23-41)42-20-4-5-21-42;/h1-3,6-7,10-19,22-23,27-28H,4-5,8-9,20-21,24-26H2;1H/q+1;/p-1 |
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| InChIKey | ZHEZHTWVJNXXPR-UHFFFAOYSA-M |
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| XLogP | 3.89 |
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| TPSA | 50.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 677.72 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide?
The IUPAC name of 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide (CID 71740778) is 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide.
What is the SMILES notation for 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide?
The canonical SMILES for 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide is [Br-].c1ccc(CSc2ncnc3c2ncn3Cc2ccc(CCc3ccc(C[n+]4ccc(N5CCCC5)cc4)cc3)cc2)cc1.
What is the InChIKey of 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide?
The InChIKey is ZHEZHTWVJNXXPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H37N6S.BrH/c1-2-6-33(7-3-1)26-44-37-35-36(38-27-39-37)43(28-40-35)25-32-16-12-30(13-17-32)9-8-29-10-14-31(15-11-29)24-41-22-18-34(19-23-41)42-20-4-5-21-42;/h1-3,6-7,10-19,22-23,27-28H,4-5,8-9,20-21,24-26H2;1H/q+1;/p-1.
What are the key properties of 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide?
6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide has a molecular weight of 677.72 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-9-[[4-[2-[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purine bromide is sourced from PubChem (CID 71740778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).