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Molecule
Pralatrexate
CAS: 146464-95-1 · C23H23N7O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 146464-95-1
- Molecular Formula
- C23H23N7O5
- Molecular Mass
- 477.48 g/mol
Identifiers
CAS Registry Number
146464-95-1
SMILES
C#CCC(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI Key
OGSBUKJUDHAQEA-WMCAAGNKSA-N
InChI
InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
Names and Synonyms
- Pralatrexate Common Name
- L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]- Synonym
- PDX Synonym
- Pralatrexate Synonym
- Folotyn Synonym
- NSC 754230 Synonym
- L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]-3-butynyl]benzoyl]- Synonym
- N-[4-[1-[(2,4-Diamino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-L-glutamic acid Synonym
- 10-Propargyl-10-deazaaminopterin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.48 g/mol | CAS Common Chemistry |
| 477.4810000000003 g/mol | RDKit | |
| 477.481 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(NC(=O)C1=CC=C(C=C1)C(CC#C)CC=2N=C3C(=NC2)N=C(N=C3N)N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OGSBUKJUDHAQEA-WMCAAGNKSA-N | CAS Common Chemistry |
| Name | Pralatrexate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 208.02999999999997 Ų | RDKit |
| 208.03 Ų | RDKit | |
| 190.8 Ų | chempirical lib | |
| LogP | 0.8119700000000009 | RDKit |
| 0.812 | RDKit | |
| Molar Refractivity | 124.04760000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 477.1760668359999 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
0 ppm
| 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 = 477.48 g/mol. Edit any field — others recompute live.
