4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid

C12H11N5O2S — CID 80730598

IUPAC4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H11N5O2S/c1-6-7(2-8(20-6)12(18)19)3-17-5-16-9-10(13)14-4-15-11(9)17/h2,4-5H,3H2,1H3,(H,18,19)(H2,13,14,15)
InChIKeyLHVORXNBWLKRKD-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.52
Rot. Bonds3

About 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid

4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80730598) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80730598
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1cnc2c(N)ncnc21
InChIInChI=1S/C12H11N5O2S/c1-6-7(2-8(20-6)12(18)19)3-17-5-16-9-10(13)14-4-15-11(9)17/h2,4-5H,3H2,1H3,(H,18,19)(H2,13,14,15)
InChIKeyLHVORXNBWLKRKD-UHFFFAOYSA-N
XLogP1.52
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carbohydrazide
CID 63580583
4-[(6-aminopurin-9-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973944
4-[(6-aminopurin-9-yl)methyl]-3-chlorobenzamide
CID 102669744
9-[(4-methylphenyl)methyl]purin-6-amine
CID 30470362
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
1-[7-[(6-aminopurin-9-yl)methyl]-5-chloro-1H-indol-2-yl]ethanone
CID 129244342
4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophene-2-carbohydrazide
CID 80745244
9-[(8-methyl-2-phenylquinolin-3-yl)methyl]purin-6-amine
CID 67200292
3-[(6-aminopurin-9-yl)methyl]-4-methoxybenzaldehyde
CID 62024233

Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid (CID 80730598) is 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1Cn1cnc2c(N)ncnc21.
What is the InChIKey of 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is LHVORXNBWLKRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-6-7(2-8(20-6)12(18)19)3-17-5-16-9-10(13)14-4-15-11(9)17/h2,4-5H,3H2,1H3,(H,18,19)(H2,13,14,15).
What are the key properties of 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 289.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminopurin-9-yl)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).