2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine
Basic information
- CAS
17076-90-3- Standard SMILES
CN1CCCN=C1C=Cc1cccs1.O=C(O)CC(O)(CC(=O)O)C(=O)O- InChIKey
YJGGCARNRYGSPA-UHFFFAOYSA-N- Molecular formula
- C17H22N2O7S
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.11477222
Names & identifiers
- Preferred name
- 2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine
- IUPAC
- 2-hydroxypropane-1,2,3-tricarboxylic acid;1-methyl-2-(2-thiophen-2-ylethenyl)-5,6-dihydro-4H-pyrimidine
Names & synonyms
SCHEMBL9807097
Database identifiers
- CAS
17076-90-3- PubChem CID
- 84040
Properties
Computed structural properties
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 475
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Related reactions
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Compound notes
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