6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide

C22H23N7O4S — CID 67115546

IUPAC6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCC(N)=O)OCO3)o1
InChIInChI=1S/C22H23N7O4S/c1-12-9-25-21(33-12)13-7-14-15(32-11-31-14)8-16(13)34-22-28-18-19(24)26-10-27-20(18)29(22)6-4-2-3-5-17(23)30/h7-10H,2-6,11H2,1H3,(H2,23,30)(H2,24,26,27)
InChIKeyBXSQLNUZZYMVDL-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.30
Rot. Bonds9

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

6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide (PubChem CID 67115546) has the molecular formula C22H23N7O4S and a molecular weight of 481.54 g/mol. Its IUPAC name is 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide.

Molecular Properties

Compound Name6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide
PubChem CID67115546
Molecular FormulaC22H23N7O4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Name6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide
SMILESCc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCC(N)=O)OCO3)o1
InChIInChI=1S/C22H23N7O4S/c1-12-9-25-21(33-12)13-7-14-15(32-11-31-14)8-16(13)34-22-28-18-19(24)26-10-27-20(18)29(22)6-4-2-3-5-17(23)30/h7-10H,2-6,11H2,1H3,(H2,23,30)(H2,24,26,27)
InChIKeyBXSQLNUZZYMVDL-UHFFFAOYSA-N
XLogP3.30
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 53.30
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 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide?
The IUPAC name of 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide (CID 67115546) is 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide.
What is the SMILES notation for 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide?
The canonical SMILES for 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide is Cc1cnc(-c2cc3c(cc2Sc2nc4c(N)ncnc4n2CCCCCC(N)=O)OCO3)o1.
What is the InChIKey of 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide?
The InChIKey is BXSQLNUZZYMVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4S/c1-12-9-25-21(33-12)13-7-14-15(32-11-31-14)8-16(13)34-22-28-18-19(24)26-10-27-20(18)29(22)6-4-2-3-5-17(23)30/h7-10H,2-6,11H2,1H3,(H2,23,30)(H2,24,26,27).
What are the key properties of 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide?
6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide has a molecular weight of 481.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-8-[[6-(5-methyl-1,3-oxazol-2-yl)-1,3-benzodioxol-5-yl]sulfanyl]purin-9-yl]hexanamide is sourced from PubChem (CID 67115546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).