N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide

C21H25IN6OS — CID 90073502

About N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide

N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide (PubChem CID 90073502) has the molecular formula C21H25IN6OS and a molecular weight of 536.44 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
• PubChem CID: 90073502
• Molecular Formula: C21H25IN6OS
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.09
• IUPAC Name: N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCCCn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21
• InChI: InChI=1S/C21H25IN6OS/c1-12(2)20(29)24-7-4-8-28-19-17(18(23)25-11-26-19)27-21(28)30-16-10-14-6-3-5-13(14)9-15(16)22/h9-12H,3-8H2,1-2H3,(H,24,29)(H2,23,25,26)
• InChIKey: OGUSTEAREVWFAS-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?

The IUPAC name of N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide (CID 90073502) is N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide is CC(C)C(=O)NCCCn1c(Sc2cc3c(cc2I)CCC3)nc2c(N)ncnc21.

What is the InChIKey of N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?

The InChIKey is OGUSTEAREVWFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6OS/c1-12(2)20(29)24-7-4-8-28-19-17(18(23)25-11-26-19)27-21(28)30-16-10-14-6-3-5-13(14)9-15(16)22/h9-12H,3-8H2,1-2H3,(H,24,29)(H2,23,25,26).

What are the key properties of N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide?

N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide has a molecular weight of 536.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-[(6-iodo-2,3-dihydro-1H-inden-5-yl)sulfanyl]purin-9-yl]propyl]-2-methylpropanamide is sourced from PubChem (CID 90073502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).