8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine

C16H16BrN5O3S — CID 143645886

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine
SMILESCCOCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C16H16BrN5O3S/c1-2-23-4-3-22-15-13(14(18)19-7-20-15)21-16(22)26-12-6-11-10(5-9(12)17)24-8-25-11/h5-7H,2-4,8H2,1H3,(H2,18,19,20)
InChIKeyAITIPPOTUZMENL-UHFFFAOYSA-N
MW438.31 g/mol
LogP3.09
Rot. Bonds6

About 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine

8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine (PubChem CID 143645886) has the molecular formula C16H16BrN5O3S and a molecular weight of 438.31 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine
PubChem CID143645886
Molecular FormulaC16H16BrN5O3S
Molecular Weight438.31 g/mol
Exact Mass437.02
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine
SMILESCCOCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C16H16BrN5O3S/c1-2-23-4-3-22-15-13(14(18)19-7-20-15)21-16(22)26-12-6-11-10(5-9(12)17)24-8-25-11/h5-7H,2-4,8H2,1H3,(H2,18,19,20)
InChIKeyAITIPPOTUZMENL-UHFFFAOYSA-N
XLogP3.09
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethoxy]-N-hydroxyhexanamide
CID 25070189
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-methylpropylamino)ethyl]purin-6-amine;trihydroxy(methylidene)-λ5-phosphane
CID 157082527
N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
CID 59581089
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 59803555
9-[2-[(3S,5R,8S)-1-azatricyclo[3.3.0.02,8]octan-3-yl]ethyl]-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 89151156
5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 68520983
8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]-9-[2-(ethylamino)ethyl]purin-6-amine
CID 121353093
(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-hydroxypropanal
CID 89157134
3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide
CID 167039537
9-(2-aminoethyl)-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
CID 87274714
[1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] 2-morpholin-4-ylethyl carbonate;hydrochloride
CID 70980763
[(2S)-3-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidin-1-yl]-2-methyl-3-oxopropyl]carbamic acid
CID 68518157

Frequently Asked Questions

What is the IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine (CID 143645886) is 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine is CCOCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine?
The InChIKey is AITIPPOTUZMENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3S/c1-2-23-4-3-22-15-13(14(18)19-7-20-15)21-16(22)26-12-6-11-10(5-9(12)17)24-8-25-11/h5-7H,2-4,8H2,1H3,(H2,18,19,20).
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine?
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine has a molecular weight of 438.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-(2-ethoxyethyl)purin-6-amine is sourced from PubChem (CID 143645886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).