[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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Related Compounds

2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate
CID 44601098
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
CID 10941123
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
[1-(2,2-dimethylpropanoyloxymethyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl 2,2-dimethylpropanoate
CID 15115633
N-[9-(3-hydroxypropyl)-2-methylpurin-6-yl]formamide
CID 174765659
(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
CID 102157464
[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate
CID 170027903
(2,6-dioxo-1-propyl-3H-purin-9-yl)methyl 2,2-dimethylpropanoate
CID 57281914
[(2R,3R,4R,5R)-3,4-dimethoxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54303216
(4-oxo-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-5-yl)methyl 2,2-dimethylpropanoate
CID 91662456
ethane;methane;(4-oxoquinazolin-3-yl)methyl 2,2-dimethylpropanoate
CID 158474747
[2-bromo-7-(tert-butylcarbamoyl)pyrrolo[2,3-b]pyrazin-5-yl]methyl 2,2-dimethylpropanoate
CID 86677996

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).