3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine

C22H22N5O4S+ — CID 76642885

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N5O4S/c1-28-14-4-6-16(29-2)18(10-14)32-22-25-19-20(23)24-11-27(21(19)26-22)8-7-13-3-5-15-17(9-13)31-12-30-15/h3-6,9-11H,7-8,12H2,1-2H3,(H2,23,25,26)/p+1
InChIKeyVOTCBOWBNQVDSK-UHFFFAOYSA-O
MW452.52 g/mol
LogP2.97
Rot. Bonds7

About 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine

3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine (PubChem CID 76642885) has the molecular formula C22H22N5O4S+ and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine
PubChem CID76642885
Molecular FormulaC22H22N5O4S+
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N5O4S/c1-28-14-4-6-16(29-2)18(10-14)32-22-25-19-20(23)24-11-27(21(19)26-22)8-7-13-3-5-15-17(9-13)31-12-30-15/h3-6,9-11H,7-8,12H2,1-2H3,(H2,23,25,26)/p+1
InChIKeyVOTCBOWBNQVDSK-UHFFFAOYSA-O
XLogP2.97
TPSA108.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172870909
6-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine
CID 171715543
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
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
2-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223118
9-amino-2-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethoxyphenyl)-3H-pyrrolo[3,4-b]quinolin-1-one
CID 67487280
2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methylsulfanyl-1H-imidazole
CID 159731485
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(3,4,5-trimethoxyphenyl)ethyl]purin-6-amine;8-(2-bromo-5-methoxyphenyl)sulfanyl-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-7H-purin-6-imine
CID 162164284
5-[2-[3-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172871162
8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
CID 171714313

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine (CID 76642885) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine is COc1ccc(OC)c(Sc2nc3c([nH]2)c(N)nc[n+]3CCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine?
The InChIKey is VOTCBOWBNQVDSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O4S/c1-28-14-4-6-16(29-2)18(10-14)32-22-25-19-20(23)24-11-27(21(19)26-22)8-7-13-3-5-15-17(9-13)31-12-30-15/h3-6,9-11H,7-8,12H2,1-2H3,(H2,23,25,26)/p+1.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine has a molecular weight of 452.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-3-ium-6-amine is sourced from PubChem (CID 76642885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).