6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide

C29H29BrN6S — CID 71740770

IUPAC6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide
SMILES[Br-].c1ccc(CSc2ncnc3c2ncn3Cc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C29H29N6S.BrH/c1-2-6-25(7-3-1)20-36-29-27-28(30-21-31-29)35(22-32-27)19-24-10-8-23(9-11-24)18-33-16-12-26(13-17-33)34-14-4-5-15-34;/h1-3,6-13,16-17,21-22H,4-5,14-15,18-20H2;1H/q+1;/p-1
InChIKeyBALZKIIGFOATDR-UHFFFAOYSA-M
MW573.56 g/mol
LogP2.11
Rot. Bonds8

About 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide

6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide (PubChem CID 71740770) has the molecular formula C29H29BrN6S and a molecular weight of 573.56 g/mol. Its IUPAC name is 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide.

Molecular Properties

Compound Name6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide
PubChem CID71740770
Molecular FormulaC29H29BrN6S
Molecular Weight573.56 g/mol
Exact Mass572.14
IUPAC Name6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide
SMILES[Br-].c1ccc(CSc2ncnc3c2ncn3Cc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1
InChIInChI=1S/C29H29N6S.BrH/c1-2-6-25(7-3-1)20-36-29-27-28(30-21-31-29)35(22-32-27)19-24-10-8-23(9-11-24)18-33-16-12-26(13-17-33)34-14-4-5-15-34;/h1-3,6-13,16-17,21-22H,4-5,14-15,18-20H2;1H/q+1;/p-1
InChIKeyBALZKIIGFOATDR-UHFFFAOYSA-M
XLogP2.11
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide?
The IUPAC name of 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide (CID 71740770) is 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide.
What is the SMILES notation for 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide?
The canonical SMILES for 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide is [Br-].c1ccc(CSc2ncnc3c2ncn3Cc2ccc(C[n+]3ccc(N4CCCC4)cc3)cc2)cc1.
What is the InChIKey of 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide?
The InChIKey is BALZKIIGFOATDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29N6S.BrH/c1-2-6-25(7-3-1)20-36-29-27-28(30-21-31-29)35(22-32-27)19-24-10-8-23(9-11-24)18-33-16-12-26(13-17-33)34-14-4-5-15-34;/h1-3,6-13,16-17,21-22H,4-5,14-15,18-20H2;1H/q+1;/p-1.
What are the key properties of 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide?
6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide has a molecular weight of 573.56 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-9-[[4-[(4-pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]purine bromide is sourced from PubChem (CID 71740770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).