4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol

C50H64FIN8O7S — CID 157244467

About 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol

4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol (PubChem CID 157244467) has the molecular formula C50H64FIN8O7S and a molecular weight of 1067.08 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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol.

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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol
• PubChem CID: 157244467
• Molecular Formula: C50H64FIN8O7S
• Molecular Weight: 1067.08 g/mol
• Exact Mass: 1066.36
• IUPAC Name: 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol
• SMILES: CC(C)N(CCCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCO)CCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H35NO2.C22H29FIN7O5S/c1-24(2)29(21-22-30)20-12-13-23-31-28(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;1-13(2)30(5-3-4-8-36-37(26,32)33)6-7-31-18(27-19-20(25)28-22(23)29-21(19)31)10-14-9-16-17(11-15(14)24)35-12-34-16/h3-11,14-19,24,30H,12-13,20-23H2,1-2H3;9,11,13H,3-8,10,12H2,1-2H3,(H2,25,28,29)(H2,26,32,33)
• InChIKey: AVOZIOJUTFQSJK-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 193.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.08
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol?

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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol (CID 157244467) is 4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol.

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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol?

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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol is CC(C)N(CCCCOS(N)(=O)=O)CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.CC(C)N(CCO)CCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1.

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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol?

The InChIKey is AVOZIOJUTFQSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2.C22H29FIN7O5S/c1-24(2)29(21-22-30)20-12-13-23-31-28(25-14-6-3-7-15-25,26-16-8-4-9-17-26)27-18-10-5-11-19-27;1-13(2)30(5-3-4-8-36-37(26,32)33)6-7-31-18(27-19-20(25)28-22(23)29-21(19)31)10-14-9-16-17(11-15(14)24)35-12-34-16/h3-11,14-19,24,30H,12-13,20-23H2,1-2H3;9,11,13H,3-8,10,12H2,1-2H3,(H2,25,28,29)(H2,26,32,33).

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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol?

4-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl-propan-2-ylamino]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol has a molecular weight of 1067.08 g/mol, XLogP of 7.66, 24 rotatable bonds, 3 hydrogen bond donors, and 14 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]butyl sulfamate;2-[propan-2-yl(4-trityloxybutyl)amino]ethanol is sourced from PubChem (CID 157244467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).