Aminopterin
-
CAS Number 54-62-6
-
Catalog Number io-1694
-
Classification Acids
-
Molecular Weight 440.4000
-
SMILES C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
| Size | QTY | Notes | |
|---|---|---|---|
|
|
|
Add |
Aminopterin can cause developmental toxicity and female reproductive toxicity according to an independent committee of scientific and health experts.
| 1 | aminopterin |
| 2 | 4-Aminofolic acid |
| 3 | 4-Amino-PGA |
| 4 | APGA |
| 5 | Aminopteridine |
| Molecular Formula | C19H20N8O5 |
|---|---|
| Canonical SMILES | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N |
| Isomeric SMILES | C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N |
| Molecular Weight | 440.4000 |
| InChIKey | TVZGACDUOSZQKY-LBPRGKRZSA-N |
| InChI | InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1 |
| XLogP | -2.0000 |
| ExactMass | 440.1557 |
| MonoisotopicMass | 440.1557 |
| TPSA | 219.0000 |
| Complexity | 674.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 6 |
| HBondAcceptorCount | 12 |
| RotatableBondCount | 9 |
| HeavyAtomCount | 32 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 1 |
| DefinedAtomStereoCount | 1 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 80020 |
| PatentFamilyCount | 19642 |
| LiteratureCount | 4419 |
