Basic information
- CAS
64387-70-8- Standard SMILES
O=S(=O)(O)c1cc2cc(Nc3nc(F)nc(F)c3Cl)ccc2c(O)c1N=Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O- InChIKey
VSNGRWKEPXWVJU-UHFFFAOYSA-N- Molecular formula
- C24H14ClF2N5O10S3
- Average molar mass
- 702 g/mol
- Monoisotopic mass
- 700.9559392
Names & identifiers
- Preferred name
- 2-({6-[(5-Chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl}diazenyl)naphthalene-1,5-disulfonic acid
- IUPAC
- 2-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
Names & synonyms
SCHEMBL14388951SCHEMBL15544404DTXSID7086817964387-70-82-({6-[(5-Chloro-2,6-difluoropyrimidin-4-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl}diazenyl)naphthalene-1,5-disulfonic acid2-[2-[6-[(5-Chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid
Database identifiers
- CAS
64387-70-8- PubChem CID
- 175187
- DTXSID
DTXSID70868179- Nikkaji
- J291.296A
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 271 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 7
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,430
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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