tert-butyl 6-amino-7H-purine-2-carboxylate

C10H13N5O2 — CID 135336272

IUPACtert-butyl 6-amino-7H-purine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C10H13N5O2/c1-10(2,3)17-9(16)8-14-6(11)5-7(15-8)13-4-12-5/h4H,1-3H3,(H3,11,12,13,14,15)
InChIKeyKBERXSPCUWEQNB-UHFFFAOYSA-N
MW235.25 g/mol
LogP0.89
Rot. Bonds1

About tert-butyl 6-amino-7H-purine-2-carboxylate

tert-butyl 6-amino-7H-purine-2-carboxylate (PubChem CID 135336272) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is tert-butyl 6-amino-7H-purine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-7H-purine-2-carboxylate
PubChem CID135336272
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Nametert-butyl 6-amino-7H-purine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C10H13N5O2/c1-10(2,3)17-9(16)8-14-6(11)5-7(15-8)13-4-12-5/h4H,1-3H3,(H3,11,12,13,14,15)
InChIKeyKBERXSPCUWEQNB-UHFFFAOYSA-N
XLogP0.89
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-amino-7H-purine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-7H-purine-2-carboxylate?
The IUPAC name of tert-butyl 6-amino-7H-purine-2-carboxylate (CID 135336272) is tert-butyl 6-amino-7H-purine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-7H-purine-2-carboxylate?
The canonical SMILES for tert-butyl 6-amino-7H-purine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N)c2[nH]cnc2n1.
What is the InChIKey of tert-butyl 6-amino-7H-purine-2-carboxylate?
The InChIKey is KBERXSPCUWEQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-10(2,3)17-9(16)8-14-6(11)5-7(15-8)13-4-12-5/h4H,1-3H3,(H3,11,12,13,14,15).
What are the key properties of tert-butyl 6-amino-7H-purine-2-carboxylate?
tert-butyl 6-amino-7H-purine-2-carboxylate has a molecular weight of 235.25 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-7H-purine-2-carboxylate is sourced from PubChem (CID 135336272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).