Basic information
- CAS
113811-45-3- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCS(=O)(=O)O)cc1- InChIKey
HCZDNAFRBKRHGB-UHFFFAOYSA-N- Molecular formula
- C16H18N8O4S
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.11717226
Names & identifiers
- Preferred name
- N-(4-Amino-4-deoxy-N-methylpteroyl)-4-aminomethanesulfonic acid
- IUPAC
- [[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methanesulfonic acid
Names & synonyms
113811-45-3N-(4-Amino-4-deoxy-N-methylpteroyl)-4-aminomethanesulfonic acidNSC696563CHEMBL281494DTXSID80150557NSC-696563NCI60_034436N-(4-Amino-4-deoxy-N10-methylpteroyl)aminomethanesulfonic acid(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzamido)methanesulfonic acid
Database identifiers
- CAS
113811-45-3- PubChem CID
- 393795
- DTXSID
DTXSID80150557- ChEMBL
CHEMBL281494
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 666
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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