N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine

C27H29IN10O5S — CID 57393808

About N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine

N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine (PubChem CID 57393808) has the molecular formula C27H29IN10O5S and a molecular weight of 732.57 g/mol. Its IUPAC name is N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine.

Molecular Properties

• Compound Name: N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine
• PubChem CID: 57393808
• Molecular Formula: C27H29IN10O5S
• Molecular Weight: 732.57 g/mol
• Exact Mass: 732.11
• IUPAC Name: N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCCCCNc1ccc([N+](=O)[O-])c2nonc12
• InChI: InChI=1S/C27H29IN10O5S/c28-16-12-19-20(42-15-41-19)13-21(16)44-27-34-24-25(29)32-14-33-26(24)37(27)11-5-9-30-8-3-1-2-4-10-31-17-6-7-18(38(39)40)23-22(17)35-43-36-23/h6-7,12-14,30-31H,1-5,8-11,15H2,(H2,29,32,33)
• InChIKey: UOOREIMJDPIWED-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 194.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine?

The IUPAC name of N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine (CID 57393808) is N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine.

What is the SMILES notation for N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine?

The canonical SMILES for N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine is Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNCCCCCCNc1ccc([N+](=O)[O-])c2nonc12.

What is the InChIKey of N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine?

The InChIKey is UOOREIMJDPIWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN10O5S/c28-16-12-19-20(42-15-41-19)13-21(16)44-27-34-24-25(29)32-14-33-26(24)37(27)11-5-9-30-8-3-1-2-4-10-31-17-6-7-18(38(39)40)23-22(17)35-43-36-23/h6-7,12-14,30-31H,1-5,8-11,15H2,(H2,29,32,33).

What are the key properties of N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine?

N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine has a molecular weight of 732.57 g/mol, XLogP of 4.99, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propyl]-N'-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexane-1,6-diamine is sourced from PubChem (CID 57393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).