tert-butyl 6-chloropurine-9-carboxylate

C10H11ClN4O2 — CID 57326438

IUPACtert-butyl 6-chloropurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-14-6-7(11)12-4-13-8(6)15/h4-5H,1-3H3
InChIKeyMYJWAZOEDABXLW-UHFFFAOYSA-N
MW254.68 g/mol
LogP2.26
Rot. Bonds

About tert-butyl 6-chloropurine-9-carboxylate

tert-butyl 6-chloropurine-9-carboxylate (PubChem CID 57326438) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is tert-butyl 6-chloropurine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloropurine-9-carboxylate
PubChem CID57326438
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Nametert-butyl 6-chloropurine-9-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-14-6-7(11)12-4-13-8(6)15/h4-5H,1-3H3
InChIKeyMYJWAZOEDABXLW-UHFFFAOYSA-N
XLogP2.26
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-chloropurine-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 155539118
CID 155539118
CID 387666
CID 387666
CID 512655
CID 512655
CID 15476965
CID 15476965
CID 233886
CID 233886
CID 3011670
CID 3011670
CID 44369174
CID 44369174
CID 44369230
CID 44369230
CID 472813
CID 472813
CID 13712834
CID 13712834
CID 155511114
CID 155511114
CID 11000556
CID 11000556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloropurine-9-carboxylate?
The IUPAC name of tert-butyl 6-chloropurine-9-carboxylate (CID 57326438) is tert-butyl 6-chloropurine-9-carboxylate.
What is the SMILES notation for tert-butyl 6-chloropurine-9-carboxylate?
The canonical SMILES for tert-butyl 6-chloropurine-9-carboxylate is CC(C)(C)OC(=O)n1cnc2c(Cl)ncnc21.
What is the InChIKey of tert-butyl 6-chloropurine-9-carboxylate?
The InChIKey is MYJWAZOEDABXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-14-6-7(11)12-4-13-8(6)15/h4-5H,1-3H3.
What are the key properties of tert-butyl 6-chloropurine-9-carboxylate?
tert-butyl 6-chloropurine-9-carboxylate has a molecular weight of 254.68 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloropurine-9-carboxylate is sourced from PubChem (CID 57326438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).