2-Desamino-2-methylaminopterin
Basic information
- CAS
118869-52-6- Standard SMILES
Cc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1- InChIKey
XOSWZVVCHBBRAM-AWEZNQCLSA-N- Molecular formula
- C20H21N7O5
- Average molar mass
- 439.4 g/mol
- Monoisotopic mass
- 439.1604168
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-Desamino-2-methylaminopterin
- IUPAC
- (2S)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
- English name
- 2-desamino-2-methylaminopterin
- Molecular formula
- C20H21N7O5
- Molecular weight
- 439.42
Names & synonyms
2-Desamino-2-methylaminopterin118869-52-6RefChem:86762DTXSID00922798n-(4-{[(4-amino-2-methylpteridin-6-yl)methyl]amino}benzoyl)-l-glutamic acid(2S)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acidSCHEMBL17548878N-(4-{[(4-Amino-2-methylpteridin-6-yl)methyl]amino}benzoyl)glutamic acidL-Glutamic acid, N-(4-(((4-amino-2-methyl-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid, N-[4-[[(4-amino-2-methyl-6-pteridinyl)methyl]amino]benzoyl]-
Database identifiers
- CAS
118869-52-6- PubChem CID
- 164085
- DTXSID
DTXSID00922798- Nikkaji
- J360.798D
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 673
Physicochemical properties
- Boiling point
- 716.8 · 716.8±60.0 °C(Predicted)
- Density
- 1.509 · 1.509±0.06 g/cm3(Predicted)
- pka
- 3.47 · 3.47±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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