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Taltirelin
CAS: 103300-74-9 | C17H23N7O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103300-74-9
Molecular Formula:
C17H23N7O5
Molecular Mass:
405.42 g/mol
Names and Synonyms:
Taltirelin
L-Prolinamide, (4S)-hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarbonyl-L-histidyl-
L-Prolinamide, N-[(hexahydro-1-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl]-L-histidyl-, (S)-
(4S)-Hexahydro-1-methyl-2,6-dioxo-4-pyrimidinecarbonyl-L-histidyl-L-prolinamide
TA 0910
Taltirelin
Ceredist
Identifiers:
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:
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
Key Properties
Melting Point
72-75 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.42 g/mol | CAS Common Chemistry |
| 405.4150000000002 g/mol | RDKit | |
| 405.176066836 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 |
| LogP | -0.0517299999999975 | RDKit |
| Molar Refractivity | 102.47280000000008 | RDKit |
