4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol

C22H28FIN6O3 — CID 59708860

About 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol

4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol (PubChem CID 59708860) has the molecular formula C22H28FIN6O3 and a molecular weight of 570.41 g/mol. Its IUPAC name is 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol
• PubChem CID: 59708860
• Molecular Formula: C22H28FIN6O3
• Molecular Weight: 570.41 g/mol
• Exact Mass: 570.13
• IUPAC Name: 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol
• SMILES: CC(C)N(CCCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
• InChI: InChI=1S/C22H28FIN6O3/c1-13(2)29(5-3-4-8-31)6-7-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)33-12-32-16/h9,11,13,31H,3-8,10,12H2,1-2H3,(H2,25,27,28)
• InChIKey: XTDSETCFJABYLS-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.41
LogP ≤ 5	2.95
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 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol?

The IUPAC name of 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol (CID 59708860) is 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol.

What is the SMILES notation for 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol?

The canonical SMILES for 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol is CC(C)N(CCCCO)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.

What is the InChIKey of 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol?

The InChIKey is XTDSETCFJABYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FIN6O3/c1-13(2)29(5-3-4-8-31)6-7-30-18(26-19-20(25)27-22(23)28-21(19)30)10-14-9-16-17(11-15(14)24)33-12-32-16/h9,11,13,31H,3-8,10,12H2,1-2H3,(H2,25,27,28).

What are the key properties of 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol?

4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol has a molecular weight of 570.41 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butan-1-ol is sourced from PubChem (CID 59708860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).