| CAS Number | 34378-65-9 |
| Catalog Number | AG00C9O2(AGN-PC-00LNQY) |
| Chemical Name | (S)-Dimethyl 2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate |
| IUPAC Name | dimethyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate |
| InChI | InChI=1S/C22H26N8O5/c1-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-6-4-12(5-7-14)20(32)27-15(21(33)35-3)8-9-16(31)34-2/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,32)(H4,23,24,25,28,29) |
| InChI Key | DIQFVFAFHNQUTG-UHFFFAOYSA-N |
| MDL Number | MFCD09840873 |
| Molecular Formula | C22H26N8O5 |
| Molecular Weight | 482.4924 |
| SMILES | NC1=NC2=NC=C(N=C2C(=N1)N)CN(C1=CC=C(C(=O)N[C@H](C(=O)OC)CCC(=O)OC)C=C1)C |
| Synonyms | Methotrexate Dimethyl Ester,
34378-65-9,
Methotrexate Impurity J,
SCHEMBL19918327,
CTK8G0834,
AKOS030255312,
ACM34378659,
ACM432545603,
FT-0671141,
J-019575,
N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic Acid Dimethyl Ester,
Dimethyl methotrexate,
UNII-069DRA2V4U,
CID9982711,
Methotrexate-methyl-d3, Dimethyl Ester,
432545-60-3,
Dimethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioate,
|
| Complexity | 735 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 482.203g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 482.501g/mol |
| Monoisotopic Mass | 482.203g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 189A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number