tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate

C47H45N9O2 — CID 67873950

IUPACtert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ncnc2c1ncn2CC(=O)OC(C)(C)C
InChIInChI=1S/C47H45N9O2/c1-5-29-54(44-42-45(49-32-48-44)55(33-50-42)31-41(57)58-46(2,3)4)30-34-25-27-35(28-26-34)39-23-15-16-24-40(39)43-51-52-53-56(43)47(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-28,32-33H,5,29-31H2,1-4H3
InChIKeyJCWSJYKAGFADBQ-UHFFFAOYSA-N
MW767.94 g/mol
LogP8.75
Rot. Bonds13

About tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate

tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate (PubChem CID 67873950) has the molecular formula C47H45N9O2 and a molecular weight of 767.94 g/mol. Its IUPAC name is tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate
PubChem CID67873950
Molecular FormulaC47H45N9O2
Molecular Weight767.94 g/mol
Exact Mass767.37
IUPAC Nametert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ncnc2c1ncn2CC(=O)OC(C)(C)C
InChIInChI=1S/C47H45N9O2/c1-5-29-54(44-42-45(49-32-48-44)55(33-50-42)31-41(57)58-46(2,3)4)30-34-25-27-35(28-26-34)39-23-15-16-24-40(39)43-51-52-53-56(43)47(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-28,32-33H,5,29-31H2,1-4H3
InChIKeyJCWSJYKAGFADBQ-UHFFFAOYSA-N
XLogP8.75
TPSA116.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.94
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate (CID 67873950) is tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate is CCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1ncnc2c1ncn2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate?
The InChIKey is JCWSJYKAGFADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N9O2/c1-5-29-54(44-42-45(49-32-48-44)55(33-50-42)31-41(57)58-46(2,3)4)30-34-25-27-35(28-26-34)39-23-15-16-24-40(39)43-51-52-53-56(43)47(36-17-9-6-10-18-36,37-19-11-7-12-20-37)38-21-13-8-14-22-38/h6-28,32-33H,5,29-31H2,1-4H3.
What are the key properties of tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate?
tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate has a molecular weight of 767.94 g/mol, XLogP of 8.75, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 67873950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).