Basic information
- CAS
90081-15-5- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCS(=O)(=O)O)C(=O)O)cc1- InChIKey
AZBMALLCUFVCHQ-UHFFFAOYSA-N- Molecular formula
- C19H22N8O6S
- Average molar mass
- 490.5 g/mol
- Monoisotopic mass
- 490.13830162
Names & identifiers
- Preferred name
- 2-((4-(((2,4-Diaminopteridin-6-yl)methyl)methylamino)phenyl)carbonylamino)-4-sulfobutanoic acid
- IUPAC
- 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-sulfobutanoic acid
Names & synonyms
90081-15-5CHEMBL278942-((4-(((2,4-Diaminopteridin-6-yl)methyl)methylamino)phenyl)carbonylamino)-4-sulfobutanoic acidNSC696558DTXSID401009144BDBM50023711NSC-696558NCI60_034431N-(4-Amino-4-deoxy-N10-methypteroyl)-D,L-homocysteic acid2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-4-sulfo-butyric acid2-(4-{[(4-Amino-2-imino-2,3-dihydropteridin-6-yl)methyl](methyl)amino}benzamido)-4-sulfobutanoic acid
Database identifiers
- CAS
90081-15-5- PubChem CID
- 393791
- DTXSID
DTXSID401009144- ChEMBL
CHEMBL27894
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 9
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 818
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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