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

C20H15BrCl2N5O3S+ — CID 91075624

IUPAC2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESNc1nc[n+](CC(O)c2ccc(Cl)cc2Cl)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C20H14BrCl2N5O3S/c21-11-4-14-15(31-8-30-14)5-16(11)32-20-26-17-18(24)25-7-28(19(17)27-20)6-13(29)10-2-1-9(22)3-12(10)23/h1-5,7,13,29H,6,8H2,(H2,24,26,27)/p+1
InChIKeyHPGGBNIVHNYWME-UHFFFAOYSA-O
MW556.25 g/mol
LogP4.51
Rot. Bonds5

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

2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol (PubChem CID 91075624) has the molecular formula C20H15BrCl2N5O3S+ and a molecular weight of 556.25 g/mol. Its IUPAC name is 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
PubChem CID91075624
Molecular FormulaC20H15BrCl2N5O3S+
Molecular Weight556.25 g/mol
Exact Mass553.95
IUPAC Name2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
SMILESNc1nc[n+](CC(O)c2ccc(Cl)cc2Cl)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C20H14BrCl2N5O3S/c21-11-4-14-15(31-8-30-14)5-16(11)32-20-26-17-18(24)25-7-28(19(17)27-20)6-13(29)10-2-1-9(22)3-12(10)23/h1-5,7,13,29H,6,8H2,(H2,24,26,27)/p+1
InChIKeyHPGGBNIVHNYWME-UHFFFAOYSA-O
XLogP4.51
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.25
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol
CID 91121103
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2,3,4,5,6-pentafluorophenyl)ethyl]-7H-purin-3-ium-6-amine
CID 91497626
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethyl]-7H-purin-3-ium-6-amine
CID 91449442
4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylic acid
CID 90816268
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-cyclobutylmethanone
CID 91167911
[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidin-1-yl]-[(2S)-2-fluorocyclopropyl]methanone
CID 90837929
benzyl 3-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carboxylate
CID 90722540
8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 69235446
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-chlorophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-chlorophenyl)ethyl]-7H-purin-6-imine
CID 159888043
6-[[6-amino-3-[2-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]ethyl]-7H-purin-3-ium-8-yl]sulfanyl]-1,3-benzodioxole-5-carbonitrile
CID 91534987
4-[2-[6-amino-8-(2-bromo-4,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-3-yl]ethyl]piperidine-1-carbaldehyde
CID 90996983
1-(2,4-dichlorophenyl)-2-sulfanylethanol
CID 116830061

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
The IUPAC name of 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) is 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol.
What is the SMILES notation for 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
The canonical SMILES for 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol is Nc1nc[n+](CC(O)c2ccc(Cl)cc2Cl)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
The InChIKey is HPGGBNIVHNYWME-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H14BrCl2N5O3S/c21-11-4-14-15(31-8-30-14)5-16(11)32-20-26-17-18(24)25-7-28(19(17)27-20)6-13(29)10-2-1-9(22)3-12(10)23/h1-5,7,13,29H,6,8H2,(H2,24,26,27)/p+1.
What are the key properties of 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol?
2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol has a molecular weight of 556.25 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-3-ium-3-yl]-1-(2,4-dichlorophenyl)ethanol is sourced from PubChem (CID 91075624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).