2-[[2-[4-[(2,4-Diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
Basic information
- CAS
52853-41-5- Standard SMILES
Nc1nc(N)c2nc(CNc3ccc(CC(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1- InChIKey
SREXPGUXRRUIOZ-UHFFFAOYSA-N- Molecular formula
- C20H22N8O5
- Average molar mass
- 454.4 g/mol
- Monoisotopic mass
- 454.17131583
Names & identifiers
- Preferred name
- 2-[[2-[4-[(2,4-Diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
- IUPAC
- 2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic acid
Names & synonyms
NSC20481452853-41-5DTXSID00308538NSC-204814N-[(4-{[(2,4-Diaminopteridin-6-yl)methyl]amino}phenyl)acetyl]glutamic acid
Database identifiers
- CAS
52853-41-5- PubChem CID
- 307104
- DTXSID
DTXSID00308538
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 219 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 689
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Compound notes
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