2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol

C21H20Cl2N5O3S+ — CID 91121103

IUPAC2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CC(O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H19Cl2N5O3S/c1-30-12-4-6-16(31-2)17(8-12)32-21-26-18-19(24)25-10-28(20(18)27-21)9-15(29)13-5-3-11(22)7-14(13)23/h3-8,10,15,29H,9H2,1-2H3,(H2,24,26,27)/p+1
InChIKeyARYFLGPBDBUHQX-UHFFFAOYSA-O
MW493.40 g/mol
LogP4.04
Rot. Bonds7

About 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol

2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol (PubChem CID 91121103) has the molecular formula C21H20Cl2N5O3S+ and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
PubChem CID91121103
Molecular FormulaC21H20Cl2N5O3S+
Molecular Weight493.40 g/mol
Exact Mass492.07
IUPAC Name2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CC(O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C21H19Cl2N5O3S/c1-30-12-4-6-16(31-2)17(8-12)32-21-26-18-19(24)25-10-28(20(18)27-21)9-15(29)13-5-3-11(22)7-14(13)23/h3-8,10,15,29H,9H2,1-2H3,(H2,24,26,27)/p+1
InChIKeyARYFLGPBDBUHQX-UHFFFAOYSA-O
XLogP4.04
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
CID 91075624
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine
CID 76642885
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 91206711
tert-butyl 4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 91098489
3-[2-(2,4-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 135906921
(2,4-dichlorophenyl)-(2,4-dimethoxyphenyl)methanol
CID 61087695
1-(2,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pentan-1-ol
CID 11667808
4-[5-(aminomethoxy)-2,4-dichlorophenyl]-6-(2,5-dimethoxyphenyl)sulfanylpyrimidin-2-amine
CID 71028116
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 90996983
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
The IUPAC name of 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol (CID 91121103) is 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol.
What is the SMILES notation for 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
The canonical SMILES for 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol is COc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CC(O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
The InChIKey is ARYFLGPBDBUHQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-30-12-4-6-16(31-2)17(8-12)32-21-26-18-19(24)25-10-28(20(18)27-21)9-15(29)13-5-3-11(22)7-14(13)23/h3-8,10,15,29H,9H2,1-2H3,(H2,24,26,27)/p+1.
What are the key properties of 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol has a molecular weight of 493.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol is sourced from PubChem (CID 91121103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).