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Molecule
Taltirelin
CAS: 103300-74-9 · C17H23N7O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103300-74-9
- Molecular Formula
- C17H23N7O5
- Molecular Mass
- 405.42 g/mol
Identifiers
CAS Registry Number
103300-74-9
SMILES
CN1C(=O)C[C@@H](C(O)=N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=N)O)N=C1O
InChI Key
LQZAIAZUDWIVPM-SRVKXCTJSA-N
InChI
InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1
Names and Synonyms
- Taltirelin Synonym
- L-Prolinamide, (4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarbonyl-L-histidyl- Synonym
- L-Prolinamide, N-[(hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl]-L-histidyl-, (S)- Synonym
- (4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarbonyl-L-histidyl-L-prolinamide Synonym
- TA 0910 Synonym
- Taltirelin Synonym
- Ceredist Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.42 g/mol | CAS Common Chemistry |
| 405.4150000000002 g/mol | RDKit | |
| 405.415 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1N(C(=O)C(NC(=O)C2NC(=O)N(C(=O)C2)C)CC3=CN=CN3)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LQZAIAZUDWIVPM-SRVKXCTJSA-N | CAS Common Chemistry |
| Melting Point | 72-75 °C | CAS Common Chemistry |
| Name | Taltirelin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 178.55999999999997 Ų | RDKit |
| 178.56 Ų | RDKit | |
| 161.96 Ų | chempirical lib | |
| LogP | -0.0517299999999975 | RDKit |
| -0.0517 | RDKit | |
| Molar Refractivity | 102.47280000000008 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 405.176066836 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 405.42 g/mol. Edit any field — others recompute live.
