Basic information
- CAS
76822-63-4- Standard SMILES
Nc1nc(N)c2nc(CSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1- InChIKey
LKSYAPXCVZORHU-UHFFFAOYSA-N- Molecular formula
- C20H20N6O5S
- Average molar mass
- 456.5 g/mol
- Monoisotopic mass
- 456.12158893
Names & identifiers
- Preferred name
- 2-[[4-[(2,4-Diaminopyrido[3,2-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
- IUPAC
- 2-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acid
Names & synonyms
76822-63-4NSC3442462-[[4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methylsulfanyl]benzoyl]amino]pentanedioic acidDTXSID60319367NSC-344246DS-002311L-Glutamic acid,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methyl]thio]benzoyl]-L-Glutamic acid, N-[4-[[(2,4-diaminopyrido[3, 2-d]pyrimidin-6-yl)methyl]thio]benzoyl]-N-(4-{[(2,4-Diaminopyrido[3,2-d]pyrimidin-6-yl)methyl]sulfanyl}benzoyl)glutamic acid
Database identifiers
- CAS
76822-63-4- PubChem CID
- 335374
- DTXSID
DTXSID60319367
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 220 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 677
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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