[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate

C13H19N5O2 — CID 11346459

IUPAC[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate
SMILESCNc1nc(C)nc2c1ncn2COC(=O)C(C)(C)C
InChIInChI=1S/C13H19N5O2/c1-8-16-10(14-5)9-11(17-8)18(6-15-9)7-20-12(19)13(2,3)4/h6H,7H2,1-5H3,(H,14,16,17)
InChIKeyNCBGQKQCUACMSL-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.72
Rot. Bonds3

About [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate

[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate (PubChem CID 11346459) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate
PubChem CID11346459
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate
SMILESCNc1nc(C)nc2c1ncn2COC(=O)C(C)(C)C
InChIInChI=1S/C13H19N5O2/c1-8-16-10(14-5)9-11(17-8)18(6-15-9)7-20-12(19)13(2,3)4/h6H,7H2,1-5H3,(H,14,16,17)
InChIKeyNCBGQKQCUACMSL-UHFFFAOYSA-N
XLogP1.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate (CID 11346459) is [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate is CNc1nc(C)nc2c1ncn2COC(=O)C(C)(C)C.
What is the InChIKey of [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NCBGQKQCUACMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-8-16-10(14-5)9-11(17-8)18(6-15-9)7-20-12(19)13(2,3)4/h6H,7H2,1-5H3,(H,14,16,17).
What are the key properties of [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate?
[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 277.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11346459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).