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

C24H28N6O5S2 — CID 70855799

IUPAC3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCS(=O)(=O)NC(C)(C)C)OCO3)o1
InChIInChI=1S/C24H28N6O5S2/c1-14-6-7-16(35-14)15-10-17-18(34-13-33-17)11-19(15)36-23-28-20-21(25)26-12-27-22(20)30(23)8-5-9-37(31,32)29-24(2,3)4/h6-7,10-12,29H,5,8-9,13H2,1-4H3,(H2,25,26,27)
InChIKeyVEEAAWIKSHMKGN-UHFFFAOYSA-N
MW544.66 g/mol
LogP3.96
Rot. Bonds8

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

3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide (PubChem CID 70855799) has the molecular formula C24H28N6O5S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide
PubChem CID70855799
Molecular FormulaC24H28N6O5S2
Molecular Weight544.66 g/mol
Exact Mass544.16
IUPAC Name3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCS(=O)(=O)NC(C)(C)C)OCO3)o1
InChIInChI=1S/C24H28N6O5S2/c1-14-6-7-16(35-14)15-10-17-18(34-13-33-17)11-19(15)36-23-28-20-21(25)26-12-27-22(20)30(23)8-5-9-37(31,32)29-24(2,3)4/h6-7,10-12,29H,5,8-9,13H2,1-4H3,(H2,25,26,27)
InChIKeyVEEAAWIKSHMKGN-UHFFFAOYSA-N
XLogP3.96
TPSA147.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide?
The IUPAC name of 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) is 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide.
What is the SMILES notation for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide?
The canonical SMILES for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCS(=O)(=O)NC(C)(C)C)OCO3)o1.
What is the InChIKey of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide?
The InChIKey is VEEAAWIKSHMKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5S2/c1-14-6-7-16(35-14)15-10-17-18(34-13-33-17)11-19(15)36-23-28-20-21(25)26-12-27-22(20)30(23)8-5-9-37(31,32)29-24(2,3)4/h6-7,10-12,29H,5,8-9,13H2,1-4H3,(H2,25,26,27).
What are the key properties of 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide?
3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide has a molecular weight of 544.66 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]-N-tert-butylpropane-1-sulfonamide is sourced from PubChem (CID 70855799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).