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

C23H25FN6O5S — CID 51347791

IUPAC5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C23H25FN6O5S/c1-13-5-6-16(35-13)15-11-18-17(33-12-34-18)9-14(15)10-19-27-20-21(25)28-23(24)29-22(20)30(19)7-3-2-4-8-36(26,31)32/h5-6,9,11H,2-4,7-8,10,12H2,1H3,(H2,25,28,29)(H2,26,31,32)
InChIKeyWPGBHWKUKSGWPY-UHFFFAOYSA-N
MW516.56 g/mol
LogP2.89
Rot. Bonds9

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

5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide (PubChem CID 51347791) has the molecular formula C23H25FN6O5S and a molecular weight of 516.56 g/mol. Its IUPAC name is 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide.

Molecular Properties

Compound Name5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide
PubChem CID51347791
Molecular FormulaC23H25FN6O5S
Molecular Weight516.56 g/mol
Exact Mass516.16
IUPAC Name5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C23H25FN6O5S/c1-13-5-6-16(35-13)15-11-18-17(33-12-34-18)9-14(15)10-19-27-20-21(25)28-23(24)29-22(20)30(19)7-3-2-4-8-36(26,31)32/h5-6,9,11H,2-4,7-8,10,12H2,1H3,(H2,25,28,29)(H2,26,31,32)
InChIKeyWPGBHWKUKSGWPY-UHFFFAOYSA-N
XLogP2.89
TPSA161.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide?
The IUPAC name of 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide (CID 51347791) is 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide.
What is the SMILES notation for 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide?
The canonical SMILES for 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide is Cc1ccc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCS(N)(=O)=O)OCO3)o1.
What is the InChIKey of 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide?
The InChIKey is WPGBHWKUKSGWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O5S/c1-13-5-6-16(35-13)15-11-18-17(33-12-34-18)9-14(15)10-19-27-20-21(25)28-23(24)29-22(20)30(19)7-3-2-4-8-36(26,31)32/h5-6,9,11H,2-4,7-8,10,12H2,1H3,(H2,25,28,29)(H2,26,31,32).
What are the key properties of 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide?
5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide has a molecular weight of 516.56 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-fluoro-8-[[6-(5-methylfuran-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide is sourced from PubChem (CID 51347791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).