2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate

C14H21N5O2S — CID 44601098

IUPAC2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate
SMILESCNc1nc(SC)nc2c1ncn2CCOC(=O)C(C)(C)C
InChIInChI=1S/C14H21N5O2S/c1-14(2,3)12(20)21-7-6-19-8-16-9-10(15-4)17-13(22-5)18-11(9)19/h8H,6-7H2,1-5H3,(H,15,17,18)
InChIKeyDGQARUCTHSSJCJ-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.18
Rot. Bonds5

About 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate

2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 44601098) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate
PubChem CID44601098
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate
SMILESCNc1nc(SC)nc2c1ncn2CCOC(=O)C(C)(C)C
InChIInChI=1S/C14H21N5O2S/c1-14(2,3)12(20)21-7-6-19-8-16-9-10(15-4)17-13(22-5)18-11(9)19/h8H,6-7H2,1-5H3,(H,15,17,18)
InChIKeyDGQARUCTHSSJCJ-UHFFFAOYSA-N
XLogP2.18
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-methyl-6-(methylamino)purin-9-yl]methyl 2,2-dimethylpropanoate
CID 11346459
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
[(2S)-4-[2-fluoro-6-(methylamino)purin-9-yl]-2-methoxy-2-methylbutyl] N-iodo-N-methylcarbamate
CID 170027903
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]oxolane-3,4-diol
CID 169201674
2-[(6-amino-2-methylsulfanylpurin-9-yl)methoxy]ethanol
CID 14035870
[2-[bis(phenylmethoxy)phosphoryloxymethyl]-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2,2-dimethylpropanoate
CID 10941123
2-(6-aminopurin-9-yl)ethoxymethylidene-(2,2-dimethylpropanoyloxymethoxy)-oxidophosphanium
CID 141232323
9-butyl-2-chloro-N-methylpurin-6-amine
CID 142222305
cis-(3R,5R)-3-(hydroxymethyl)-3-methyl-5-[6-(methylamino)-2-methylsulfanylpurin-9-yl]cyclopentane-1,2-diol
CID 166106691
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
[[(R)-2-[6-(2,2-dimethylpropanoylamino)purin-9-yl]ethoxy-hydroxymethoxy]-hydroxyphosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 97305124
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359

Frequently Asked Questions

What is the IUPAC name of 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate (CID 44601098) is 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate is CNc1nc(SC)nc2c1ncn2CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is DGQARUCTHSSJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2S/c1-14(2,3)12(20)21-7-6-19-8-16-9-10(15-4)17-13(22-5)18-11(9)19/h8H,6-7H2,1-5H3,(H,15,17,18).
What are the key properties of 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate?
2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 323.42 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methylamino)-2-methylsulfanylpurin-9-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 44601098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).