N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide

C19H19IN6O2S — CID 90073044

About N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide

N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide (PubChem CID 90073044) has the molecular formula C19H19IN6O2S and a molecular weight of 522.37 g/mol. Its IUPAC name is N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
• PubChem CID: 90073044
• Molecular Formula: C19H19IN6O2S
• Molecular Weight: 522.37 g/mol
• Exact Mass: 522.03
• IUPAC Name: N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide
• SMILES: CCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21
• InChI: InChI=1S/C19H19IN6O2S/c1-2-15(28)22-5-6-26-18-16(17(21)23-9-24-18)25-19(26)29-14-8-11-10(7-12(14)20)3-4-13(11)27/h7-9H,2-6H2,1H3,(H,22,28)(H2,21,23,24)
• InChIKey: BRIMPPVETYRCDY-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.37
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?

The IUPAC name of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide (CID 90073044) is N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide.

What is the SMILES notation for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?

The canonical SMILES for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide is CCC(=O)NCCn1c(Sc2cc3c(cc2I)CCC3=O)nc2c(N)ncnc21.

What is the InChIKey of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?

The InChIKey is BRIMPPVETYRCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN6O2S/c1-2-15(28)22-5-6-26-18-16(17(21)23-9-24-18)25-19(26)29-14-8-11-10(7-12(14)20)3-4-13(11)27/h7-9H,2-6H2,1H3,(H,22,28)(H2,21,23,24).

What are the key properties of N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide?

N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide has a molecular weight of 522.37 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-amino-8-[(6-iodo-3-oxo-1,2-dihydroinden-5-yl)sulfanyl]purin-9-yl]ethyl]propanamide is sourced from PubChem (CID 90073044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).