6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide

C36H34BrIN5O2PS — CID 154731860

IUPAC6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C36H34IN5O2PS.BrH/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28;/h3-11,14-19,22-24H,1-2,12-13,20-21,25H2,(H2,38,39,40);1H/q+1;/p-1
InChIKeyIGLVCZKBEMGZFY-UHFFFAOYSA-M
MW838.55 g/mol
LogP4.45
Rot. Bonds12

About 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide

6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide (PubChem CID 154731860) has the molecular formula C36H34BrIN5O2PS and a molecular weight of 838.55 g/mol. Its IUPAC name is 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide
PubChem CID154731860
Molecular FormulaC36H34BrIN5O2PS
Molecular Weight838.55 g/mol
Exact Mass837.04
IUPAC Name6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide
SMILESNc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C36H34IN5O2PS.BrH/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28;/h3-11,14-19,22-24H,1-2,12-13,20-21,25H2,(H2,38,39,40);1H/q+1;/p-1
InChIKeyIGLVCZKBEMGZFY-UHFFFAOYSA-M
XLogP4.45
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide?
The IUPAC name of 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide (CID 154731860) is 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide.
What is the SMILES notation for 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide?
The canonical SMILES for 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide?
The InChIKey is IGLVCZKBEMGZFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H34IN5O2PS.BrH/c37-29-22-30-31(44-25-43-30)23-32(29)46-36-41-33-34(38)39-24-40-35(33)42(36)20-12-1-2-13-21-45(26-14-6-3-7-15-26,27-16-8-4-9-17-27)28-18-10-5-11-19-28;/h3-11,14-19,22-24H,1-2,12-13,20-21,25H2,(H2,38,39,40);1H/q+1;/p-1.
What are the key properties of 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide?
6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide has a molecular weight of 838.55 g/mol, XLogP of 4.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]hexyl-triphenylphosphanium bromide is sourced from PubChem (CID 154731860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).