2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide

C16H18N6O4S2 — CID 167039860

IUPAC2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C16H18N6O4S2/c1-9-5-10-11(26-8-25-10)6-12(9)27-16-21-13-14(17)19-7-20-15(13)22(16)3-4-28(23,24)18-2/h5-7,18H,3-4,8H2,1-2H3,(H2,17,19,20)
InChIKeyXNQCBWFPPOJZIQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.15
Rot. Bonds6

About 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide

2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide (PubChem CID 167039860) has the molecular formula C16H18N6O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide
PubChem CID167039860
Molecular FormulaC16H18N6O4S2
Molecular Weight422.49 g/mol
Exact Mass422.08
IUPAC Name2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C16H18N6O4S2/c1-9-5-10-11(26-8-25-10)6-12(9)27-16-21-13-14(17)19-7-20-15(13)22(16)3-4-28(23,24)18-2/h5-7,18H,3-4,8H2,1-2H3,(H2,17,19,20)
InChIKeyXNQCBWFPPOJZIQ-UHFFFAOYSA-N
XLogP1.15
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide with MolForge

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Related Compounds

2-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-methylethanesulfonamide
CID 70855794
2-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
CID 66562687
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
CID 59803555
2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
CID 70855644
3-[6-amino-8-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
CID 70855810
N-[3-[6-amino-8-[(6-ethynyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]ethanesulfonamide
CID 121353087
3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propane-1-sulfonic acid
CID 91256640
3-[6-amino-8-[(6-ethyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylpropanamide
CID 167039537
cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane
CID 143667761
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide
CID 70855799
cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine
CID 143667759
3-[6-amino-8-[(6-ethyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]-N-methylpropane-1-sulfonamide
CID 167039726

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
The IUPAC name of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide (CID 167039860) is 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
The canonical SMILES for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide is CNS(=O)(=O)CCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
The InChIKey is XNQCBWFPPOJZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4S2/c1-9-5-10-11(26-8-25-10)6-12(9)27-16-21-13-14(17)19-7-20-15(13)22(16)3-4-28(23,24)18-2/h5-7,18H,3-4,8H2,1-2H3,(H2,17,19,20).
What are the key properties of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide?
2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide has a molecular weight of 422.49 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 167039860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).