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Molecule
Aminopterin
CAS: 54-62-6 · C19H20N8O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54-62-6
- Molecular Formula
- C19H20N8O5
- Molecular Mass
- 440.42 g/mol
Identifiers
CAS Registry Number
54-62-6
SMILES
N=c1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(N)[nH]1
InChI Key
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
Names and Synonyms
- Aminopterin Common Name
- L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]-, L- Synonym
- N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid Synonym
- NSC 739 Synonym
- Aminopterin Synonym
- 4-Aminopteroylglutamic acid Synonym
- Aminopterine Synonym
- 4-Aminofolic acid Synonym
- APGA Synonym
- Pteramina Synonym
- (2S)-2-[[4-[(2,4-Diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 440.42 g/mol | CAS Common Chemistry |
| 440.42000000000013 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminopterin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC=2N=C3C(=NC2)N=C(N=C3N)N)C(=O)O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=TVZGACDUOSZQKY-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | Aminopterin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 220.06 Ų | RDKit |
| 202.83 Ų | chempirical lib | |
| LogP | 0.07447000000000109 | RDKit |
| 0.0745 | RDKit | |
| Molar Refractivity | 111.47930000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 440.15566573999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 440.42 g/mol. Edit any field — others recompute live.
