tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate

C17H17BrN4O3 — CID 146348938

IUPACtert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CBr)nc2c(Oc3ccccc3)ncnc21
InChIInChI=1S/C17H17BrN4O3/c1-17(2,3)25-16(23)22-12(9-18)21-13-14(22)19-10-20-15(13)24-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyBMPFAUASRMCSSI-UHFFFAOYSA-N
MW405.25 g/mol
LogP4.30
Rot. Bonds3

About tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate

tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate (PubChem CID 146348938) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate
PubChem CID146348938
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Nametert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CBr)nc2c(Oc3ccccc3)ncnc21
InChIInChI=1S/C17H17BrN4O3/c1-17(2,3)25-16(23)22-12(9-18)21-13-14(22)19-10-20-15(13)24-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
InChIKeyBMPFAUASRMCSSI-UHFFFAOYSA-N
XLogP4.30
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
The IUPAC name of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate (CID 146348938) is tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate.
What is the SMILES notation for tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
The canonical SMILES for tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate is CC(C)(C)OC(=O)n1c(CBr)nc2c(Oc3ccccc3)ncnc21.
What is the InChIKey of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
The InChIKey is BMPFAUASRMCSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-17(2,3)25-16(23)22-12(9-18)21-13-14(22)19-10-20-15(13)24-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate?
tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate has a molecular weight of 405.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(bromomethyl)-6-phenoxypurine-9-carboxylate is sourced from PubChem (CID 146348938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).