Acetic acid, ((3-(hexadecyloxy)-2-methyl-2H-pyrazolo(4,3)pyrimidin-7-yl)thio)-, ethyl ester
Basic information
- CAS
100565-78-4- Standard SMILES
CCCCCCCCCCCCCCCCOc1c2ncnc(SCC(=O)OCC)c2nn1C- InChIKey
QZEXOWVWDVPNGK-UHFFFAOYSA-N- Molecular formula
- C26H44N4O3S
- Average molar mass
- 492.7 g/mol
- Monoisotopic mass
- 492.31341245
Names & identifiers
- Preferred name
- Acetic acid, ((3-(hexadecyloxy)-2-methyl-2H-pyrazolo(4,3)pyrimidin-7-yl)thio)-, ethyl ester
- IUPAC
- ethyl 2-(3-hexadecoxy-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)sulfanylacetate
Names & synonyms
100565-78-4Acetic acid, ((3-(hexadecyloxy)-2-methyl-2H-pyrazolo(4,3)pyrimidin-7-yl)thio)-, ethyl esterEthyl ((3-(hexadecyloxy)-2-methyl-2H-pyrazolo(4,3)pyrimidin-7-yl)thio)acetateDTXSID501433902-Methyl-3-n-hexadecyloxy-7-(ethoxycarbonylmethylthio)pyrazolo(4,3-d)pyrimidineRefChem:315929DTXCID7065881ethyl 2-(3-hexadecoxy-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)sulfanylacetateSCHEMBL10725485Ethyl {[3-(hexadecyloxy)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]sulfanyl}acetateAcetic acid, [[3-(hexadecyloxy)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-yl]thio]-, ethyl ester (9CI)
Database identifiers
- CAS
100565-78-4- PubChem CID
- 3063363
- DTXSID
DTXSID50143390
Properties
Computed structural properties
- XLogP
- 9.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 21
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 528
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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