2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide

C21H23N7O5S2 — CID 70855644

IUPAC2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CCn1c(Sc2cc3c(cc2-c2ncco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H23N7O5S2/c1-21(2,3)27-35(29,30)7-5-28-18-16(17(22)24-10-25-18)26-20(28)34-15-9-14-13(32-11-33-14)8-12(15)19-23-4-6-31-19/h4,6,8-10,27H,5,7,11H2,1-3H3,(H2,22,24,25)
InChIKeyNKSSOHDEWRLYNK-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.66
Rot. Bonds7

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

2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide (PubChem CID 70855644) has the molecular formula C21H23N7O5S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide.

Molecular Properties

Compound Name2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
PubChem CID70855644
Molecular FormulaC21H23N7O5S2
Molecular Weight517.59 g/mol
Exact Mass517.12
IUPAC Name2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide
SMILESCC(C)(C)NS(=O)(=O)CCn1c(Sc2cc3c(cc2-c2ncco2)OCO3)nc2c(N)ncnc21
InChIInChI=1S/C21H23N7O5S2/c1-21(2,3)27-35(29,30)7-5-28-18-16(17(22)24-10-25-18)26-20(28)34-15-9-14-13(32-11-33-14)8-12(15)19-23-4-6-31-19/h4,6,8-10,27H,5,7,11H2,1-3H3,(H2,22,24,25)
InChIKeyNKSSOHDEWRLYNK-UHFFFAOYSA-N
XLogP2.66
TPSA160.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
The IUPAC name of 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide (CID 70855644) is 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide.
What is the SMILES notation for 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
The canonical SMILES for 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide is CC(C)(C)NS(=O)(=O)CCn1c(Sc2cc3c(cc2-c2ncco2)OCO3)nc2c(N)ncnc21.
What is the InChIKey of 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
The InChIKey is NKSSOHDEWRLYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O5S2/c1-21(2,3)27-35(29,30)7-5-28-18-16(17(22)24-10-25-18)26-20(28)34-15-9-14-13(32-11-33-14)8-12(15)19-23-4-6-31-19/h4,6,8-10,27H,5,7,11H2,1-3H3,(H2,22,24,25).
What are the key properties of 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide?
2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide has a molecular weight of 517.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-[[6-(1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylethanesulfonamide is sourced from PubChem (CID 70855644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).