8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one

C25H29N7O3S — CID 143782895

About 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one

8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one (PubChem CID 143782895) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one.

Molecular Properties

• Compound Name: 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one
• PubChem CID: 143782895
• Molecular Formula: C25H29N7O3S
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.21
• IUPAC Name: 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one
• SMILES: CC(=O)CCCCCCc1ncc(Cn2c(Sc3cc4c(cc3C)OCO4)nc3c(N)ncnc32)[nH]1
• InChI: InChI=1S/C25H29N7O3S/c1-15-9-18-19(35-14-34-18)10-20(15)36-25-31-22-23(26)28-13-29-24(22)32(25)12-17-11-27-21(30-17)8-6-4-3-5-7-16(2)33/h9-11,13H,3-8,12,14H2,1-2H3,(H,27,30)(H2,26,28,29)
• InChIKey: LVEDRCFCUAXPCK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one?

The IUPAC name of 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one (CID 143782895) is 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one.

What is the SMILES notation for 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one?

The canonical SMILES for 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one is CC(=O)CCCCCCc1ncc(Cn2c(Sc3cc4c(cc3C)OCO4)nc3c(N)ncnc32)[nH]1.

What is the InChIKey of 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one?

The InChIKey is LVEDRCFCUAXPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-15-9-18-19(35-14-34-18)10-20(15)36-25-31-22-23(26)28-13-29-24(22)32(25)12-17-11-27-21(30-17)8-6-4-3-5-7-16(2)33/h9-11,13H,3-8,12,14H2,1-2H3,(H,27,30)(H2,26,28,29).

What are the key properties of 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one?

8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one has a molecular weight of 507.62 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]-1H-imidazol-2-yl]octan-2-one is sourced from PubChem (CID 143782895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).