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

C21H24FIN6O4 — CID 86713737

IUPACtert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C21H24FIN6O4/c1-21(2,3)33-20(30)25-5-4-6-29-15(26-16-17(24)27-19(22)28-18(16)29)8-11-7-13-14(9-12(11)23)32-10-31-13/h7,9H,4-6,8,10H2,1-3H3,(H,25,30)(H2,24,27,28)
InChIKeyHCNSQKUVAJGTQW-UHFFFAOYSA-N
MW570.36 g/mol
LogP3.39
Rot. Bonds6

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

tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate (PubChem CID 86713737) has the molecular formula C21H24FIN6O4 and a molecular weight of 570.36 g/mol. Its IUPAC name is tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate
PubChem CID86713737
Molecular FormulaC21H24FIN6O4
Molecular Weight570.36 g/mol
Exact Mass570.09
IUPAC Nametert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21
InChIInChI=1S/C21H24FIN6O4/c1-21(2,3)33-20(30)25-5-4-6-29-15(26-16-17(24)27-19(22)28-18(16)29)8-11-7-13-14(9-12(11)23)32-10-31-13/h7,9H,4-6,8,10H2,1-3H3,(H,25,30)(H2,24,27,28)
InChIKeyHCNSQKUVAJGTQW-UHFFFAOYSA-N
XLogP3.39
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate (CID 86713737) is tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate is CC(C)(C)OC(=O)NCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21.
What is the InChIKey of tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate?
The InChIKey is HCNSQKUVAJGTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FIN6O4/c1-21(2,3)33-20(30)25-5-4-6-29-15(26-16-17(24)27-19(22)28-18(16)29)8-11-7-13-14(9-12(11)23)32-10-31-13/h7,9H,4-6,8,10H2,1-3H3,(H,25,30)(H2,24,27,28).
What are the key properties of tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate?
tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate has a molecular weight of 570.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-amino-2-fluoro-8-[(6-iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]propyl]carbamate is sourced from PubChem (CID 86713737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).