6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide

C19H21IN6O3S — CID 122667860

About 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide

6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide (PubChem CID 122667860) has the molecular formula C19H21IN6O3S and a molecular weight of 540.39 g/mol. Its IUPAC name is 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide
• PubChem CID: 122667860
• Molecular Formula: C19H21IN6O3S
• Molecular Weight: 540.39 g/mol
• Exact Mass: 540.04
• IUPAC Name: 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide
• SMILES: NC(=O)CCCCCn1c(Sc2cc3c(cc2I)OCCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C19H21IN6O3S/c20-11-8-12-13(29-7-6-28-12)9-14(11)30-19-25-16-17(22)23-10-24-18(16)26(19)5-3-1-2-4-15(21)27/h8-10H,1-7H2,(H2,21,27)(H2,22,23,24)
• InChIKey: CGQWMGYBTWOAPZ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 131.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.39
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide?

The IUPAC name of 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide (CID 122667860) is 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide.

What is the SMILES notation for 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide?

The canonical SMILES for 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide is NC(=O)CCCCCn1c(Sc2cc3c(cc2I)OCCO3)nc2c(N)ncnc21.

What is the InChIKey of 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide?

The InChIKey is CGQWMGYBTWOAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21IN6O3S/c20-11-8-12-13(29-7-6-28-12)9-14(11)30-19-25-16-17(22)23-10-24-18(16)26(19)5-3-1-2-4-15(21)27/h8-10H,1-7H2,(H2,21,27)(H2,22,23,24).

What are the key properties of 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide?

6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide has a molecular weight of 540.39 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-8-[(6-iodo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfanyl]purin-9-yl]hexanamide is sourced from PubChem (CID 122667860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).