Basic information
- CAS
86688-51-9- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)OCc2cc3c(cc2Cl)OCO3)C(=O)OCc2cc3c(cc2Cl)OCO3)cc1- InChIKey
QLENXRLEKJEOSP-UHFFFAOYSA-N- Molecular formula
- C36H32Cl2N8O9
- Average molar mass
- 791.6 g/mol
- Monoisotopic mass
- 790.16693
Names & identifiers
- Preferred name
- Bis[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl] N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamate
- IUPAC
- bis[(6-chloro-1,3-benzodioxol-5-yl)methyl] 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
Names & synonyms
86688-51-9NSC376713CHEMBL287406DTXSID50321479NSC-376713Bis[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl] N-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamateL-Glutamic acid,4-diamino-6-pteridinyl)methyl] methylamino]benzoyl]-, bis[(6-chloro-1,3-benzodioxol-5-yl) methyl] ester
Database identifiers
- CAS
86688-51-9- PubChem CID
- 341978
- DTXSID
DTXSID50321479- ChEMBL
CHEMBL287406
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 15
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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