tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate

C24H30FIN6O4 — CID 90364178

IUPACtert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CCn1c(Cc2cc3c(cc2[124I])OCO3)nc2c(N)nc(F)nc21)C(=O)OC(C)(C)C
InChIInChI=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)/i26-3
InChIKeyWPMKFRGLMRMDQP-CBAPBOBXSA-N
MW609.45 g/mol
LogP4.36
Rot. Bonds7

About tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)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-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate (PubChem CID 90364178) has the molecular formula C24H30FIN6O4 and a molecular weight of 609.45 g/mol. Its IUPAC name is tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
PubChem CID90364178
Molecular FormulaC24H30FIN6O4
Molecular Weight609.45 g/mol
Exact Mass609.14
IUPAC Nametert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate
SMILESCC(C)CN(CCn1c(Cc2cc3c(cc2[124I])OCO3)nc2c(N)nc(F)nc21)C(=O)OC(C)(C)C
InChIInChI=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)/i26-3
InChIKeyWPMKFRGLMRMDQP-CBAPBOBXSA-N
XLogP4.36
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)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-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate (CID 90364178) is tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)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-(124I)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-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate is CC(C)CN(CCn1c(Cc2cc3c(cc2[124I])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-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate?
The InChIKey is WPMKFRGLMRMDQP-CBAPBOBXSA-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)/i26-3.
What are the key properties of tert-butyl N-[2-[6-amino-2-fluoro-8-[(6-(124I)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-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate has a molecular weight of 609.45 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-(124I)iodo-1,3-benzodioxol-5-yl)methyl]purin-9-yl]ethyl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 90364178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).