tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate

C24H30FIN6O4 — CID 90364189

About tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate

tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate (PubChem CID 90364189) has the molecular formula C24H30FIN6O4 and a molecular weight of 612.44 g/mol. Its IUPAC name is tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
• PubChem CID: 90364189
• Molecular Formula: C24H30FIN6O4
• Molecular Weight: 612.44 g/mol
• Exact Mass: 612.14
• IUPAC Name: tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
• SMILES: CC(C)CN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30FIN6O4/c1-13(2)11-31(23(33)36-24(3,4)5)6-7-32-18(28-19-20(27)29-22(25)30-21(19)32)9-14-8-16-17(10-15(14)26)35-12-34-16/h8,10,13H,6-7,9,11-12H2,1-5H3,(H2,27,29,30)
• InChIKey: WPMKFRGLMRMDQP-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.44
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?

The IUPAC name of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate (CID 90364189) is tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?

The canonical SMILES for tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?

The InChIKey is WPMKFRGLMRMDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FIN6O4/c1-13(2)11-31(23(33)36-24(3,4)5)6-7-32-18(28-19-20(27)29-22(25)30-21(19)32)9-14-8-16-17(10-15(14)26)35-12-34-16/h8,10,13H,6-7,9,11-12H2,1-5H3,(H2,27,29,30).

What are the key properties of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?

tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate has a molecular weight of 612.44 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 90364189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).