Basic information
- CAS
113811-46-4- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCS(=O)(=O)O)cc1- InChIKey
HFSREEVSCDYOCF-UHFFFAOYSA-N- Molecular formula
- C17H20N8O4S
- Average molar mass
- 432.5 g/mol
- Monoisotopic mass
- 432.13282232
Names & identifiers
- Preferred name
- N-(4-Amino-4-deoxy-N-methylpteroyl)-4-aminoethanesulfonic acid
- IUPAC
- 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]ethanesulfonic acid
Names & synonyms
113811-46-4N-(4-Amino-4-deoxy-N-methylpteroyl)-4-aminoethanesulfonic acidNSC696561CHEMBL286480DTXSID40150558NSC-696561NCI60_0344342-[N-(4-Amino-4-deoxy-N10-methylpteroyl)amino]ethanesulfonic acid2-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzamido)ethane-1-sulfonic acid
Database identifiers
- CAS
113811-46-4- PubChem CID
- 393793
- DTXSID
DTXSID40150558- ChEMBL
CHEMBL286480
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 682
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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