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

C22H24N6O5S2 — CID 51347636

IUPAC5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C22H24N6O5S2/c1-13-5-6-15(33-13)14-9-16-17(32-12-31-16)10-18(14)34-22-27-19-20(23)25-11-26-21(19)28(22)7-3-2-4-8-35(24,29)30/h5-6,9-11H,2-4,7-8,12H2,1H3,(H2,23,25,26)(H2,24,29,30)
InChIKeyCPALGODMRXYLCH-UHFFFAOYSA-N
MW516.61 g/mol
LogP3.32
Rot. Bonds9

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

5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide (PubChem CID 51347636) has the molecular formula C22H24N6O5S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
PubChem CID51347636
Molecular FormulaC22H24N6O5S2
Molecular Weight516.61 g/mol
Exact Mass516.12
IUPAC Name5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C22H24N6O5S2/c1-13-5-6-15(33-13)14-9-16-17(32-12-31-16)10-18(14)34-22-27-19-20(23)25-11-26-21(19)28(22)7-3-2-4-8-35(24,29)30/h5-6,9-11H,2-4,7-8,12H2,1H3,(H2,23,25,26)(H2,24,29,30)
InChIKeyCPALGODMRXYLCH-UHFFFAOYSA-N
XLogP3.32
TPSA161.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The IUPAC name of 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide (CID 51347636) is 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide.
What is the SMILES notation for 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The canonical SMILES for 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide is Cc1ccc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCS(N)(=O)=O)OCO3)o1.
What is the InChIKey of 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
The InChIKey is CPALGODMRXYLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S2/c1-13-5-6-15(33-13)14-9-16-17(32-12-31-16)10-18(14)34-22-27-19-20(23)25-11-26-21(19)28(22)7-3-2-4-8-35(24,29)30/h5-6,9-11H,2-4,7-8,12H2,1H3,(H2,23,25,26)(H2,24,29,30).
What are the key properties of 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide?
5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide has a molecular weight of 516.61 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]pentane-1-sulfonamide is sourced from PubChem (CID 51347636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).