N-(4-Amino-4-deoxy-N-methylpteroyl)-4-aminopropanesulfonic acid
Basic information
- CAS
113811-47-5- Standard SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCS(=O)(=O)O)cc1- InChIKey
ZWNOUWBCPHEYMA-UHFFFAOYSA-N- Molecular formula
- C18H22N8O4S
- Average molar mass
- 446.5 g/mol
- Monoisotopic mass
- 446.14847239
Names & identifiers
- Preferred name
- N-(4-Amino-4-deoxy-N-methylpteroyl)-4-aminopropanesulfonic acid
- IUPAC
- 3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propane-1-sulfonic acid
Names & synonyms
113811-47-5N-(4-Amino-4-deoxy-N-methylpteroyl)-4-aminopropanesulfonic acidNSC696562CHEMBL27814DTXSID00150559NSC-696562NCI60_0344353-[N-(4-Amino-4-deoxy-N10-methylpteroyl)amino]propane-sulfonic acid3-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzamido)propane-1-sulfonic acid
Database identifiers
- CAS
113811-47-5- PubChem CID
- 393794
- DTXSID
DTXSID00150559- ChEMBL
CHEMBL27814
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 199 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 697
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Compound notes
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