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

C22H24FN7O5S — CID 67115870

IUPAC5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C22H24FN7O5S/c1-12-10-26-21(35-12)14-9-16-15(33-11-34-16)7-13(14)8-17-27-18-19(24)28-22(23)29-20(18)30(17)5-3-2-4-6-36(25,31)32/h7,9-10H,2-6,8,11H2,1H3,(H2,24,28,29)(H2,25,31,32)
InChIKeyYFAKBGIUFCTLFS-UHFFFAOYSA-N
MW517.54 g/mol
LogP2.29
Rot. Bonds9

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

5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide (PubChem CID 67115870) has the molecular formula C22H24FN7O5S and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-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-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide
PubChem CID67115870
Molecular FormulaC22H24FN7O5S
Molecular Weight517.54 g/mol
Exact Mass517.15
IUPAC Name5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide
SMILESCc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCS(N)(=O)=O)OCO3)o1
InChIInChI=1S/C22H24FN7O5S/c1-12-10-26-21(35-12)14-9-16-15(33-11-34-16)7-13(14)8-17-27-18-19(24)28-22(23)29-20(18)30(17)5-3-2-4-6-36(25,31)32/h7,9-10H,2-6,8,11H2,1H3,(H2,24,28,29)(H2,25,31,32)
InChIKeyYFAKBGIUFCTLFS-UHFFFAOYSA-N
XLogP2.29
TPSA174.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 52.29
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-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-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-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide (CID 67115870) is 5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-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-methyl-1,3-oxazol-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-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide is Cc1cnc(-c2cc3c(cc2Cc2nc4c(N)nc(F)nc4n2CCCCCS(N)(=O)=O)OCO3)o1.
What is the InChIKey of 5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide?
The InChIKey is YFAKBGIUFCTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O5S/c1-12-10-26-21(35-12)14-9-16-15(33-11-34-16)7-13(14)8-17-27-18-19(24)28-22(23)29-20(18)30(17)5-3-2-4-6-36(25,31)32/h7,9-10H,2-6,8,11H2,1H3,(H2,24,28,29)(H2,25,31,32).
What are the key properties of 5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide?
5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide has a molecular weight of 517.54 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-2-fluoro-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]methyl]purin-9-yl]pentane-1-sulfonamide is sourced from PubChem (CID 67115870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).