tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate

C11H14ClN5O2 — CID 11000556

IUPACtert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H14ClN5O2/c1-11(2,3)19-6(18)4-17-5-14-7-8(12)15-10(13)16-9(7)17/h5H,4H2,1-3H3,(H2,13,15,16)
InChIKeyZRKRPDZEHCMYSH-UHFFFAOYSA-N
MW283.72 g/mol
LogP1.40
Rot. Bonds2

About tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate

tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate (PubChem CID 11000556) has the molecular formula C11H14ClN5O2 and a molecular weight of 283.72 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate
PubChem CID11000556
Molecular FormulaC11H14ClN5O2
Molecular Weight283.72 g/mol
Exact Mass283.08
IUPAC Nametert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H14ClN5O2/c1-11(2,3)19-6(18)4-17-5-14-7-8(12)15-10(13)16-9(7)17/h5H,4H2,1-3H3,(H2,13,15,16)
InChIKeyZRKRPDZEHCMYSH-UHFFFAOYSA-N
XLogP1.40
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate?
The IUPAC name of tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate (CID 11000556) is tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate is CC(C)(C)OC(=O)Cn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate?
The InChIKey is ZRKRPDZEHCMYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5O2/c1-11(2,3)19-6(18)4-17-5-14-7-8(12)15-10(13)16-9(7)17/h5H,4H2,1-3H3,(H2,13,15,16).
What are the key properties of tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate?
tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate has a molecular weight of 283.72 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate is sourced from PubChem (CID 11000556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).