8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione

C24H29N7O3S — CID 69452047

About 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione

8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione (PubChem CID 69452047) has the molecular formula C24H29N7O3S and a molecular weight of 495.61 g/mol. Its IUPAC name is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
• PubChem CID: 69452047
• Molecular Formula: C24H29N7O3S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.21
• IUPAC Name: 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
• SMILES: CC(C)=CCn1c(SC(C)(C)CN)nc2c1c(=O)n(Cc1nnc(-c3ccccc3)o1)c(=O)n2C
• InChI: InChI=1S/C24H29N7O3S/c1-15(2)11-12-30-18-19(26-22(30)35-24(3,4)14-25)29(5)23(33)31(21(18)32)13-17-27-28-20(34-17)16-9-7-6-8-10-16/h6-11H,12-14,25H2,1-5H3
• InChIKey: DTVDVEHYJXMDFE-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 126.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione (CID 69452047) is 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?

The canonical SMILES for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione is CC(C)=CCn1c(SC(C)(C)CN)nc2c1c(=O)n(Cc1nnc(-c3ccccc3)o1)c(=O)n2C.

What is the InChIKey of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?

The InChIKey is DTVDVEHYJXMDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3S/c1-15(2)11-12-30-18-19(26-22(30)35-24(3,4)14-25)29(5)23(33)31(21(18)32)13-17-27-28-20(34-17)16-9-7-6-8-10-16/h6-11H,12-14,25H2,1-5H3.

What are the key properties of 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?

8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 495.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-amino-2-methylpropan-2-yl)sulfanyl-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 69452047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).