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Puromycin Hydrochloride
CAS: 58-58-2 | C22H31Cl2N7O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58-58-2
Molecular Formula:
C22H31Cl2N7O5
Molecular Mass:
544.44 g/mol
Names and Synonyms:
Puromycin Hydrochloride
Adenosine, 3′-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl-, hydrochloride (1:2)
Adenosine, 3′-(α-amino-p-methoxyhydrocinnamamido)-3′-deoxy-N,N-dimethyl-, dihydrochloride, L-
Adenosine, 3′-[[2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl-, dihydrochloride, (S)-
Adenosine, 3′-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl-, dihydrochloride
CL 16,536
3′-(L-α-Amino-p-methoxyhydrocinnamamido)-3′-deoxy-N,N-dimethyladenosine dihydrochloride
PDH
Puromycin dihydrochloride
Puromycin hydrochloride
Stylomycin dihydrochloride
CL 13900 dihydrochloride
P 638 dihydrochloride
CL 16536
NSC 3055
Identifiers:
SMILES:
COc1ccc(C[C@H](N)C(O)=N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1.Cl.Cl
InChI:
InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1
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 | 544.44 g/mol | CAS Common Chemistry |
| 544.4400000000003 g/mol | RDKit | |
| 543.176372452 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC1C(O)C(OC1CO)N2C=NC=3C2=NC=NC3N(C)C)C(N)CC4=CC=C(OC)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MKSVFGKWZLUTTO-FZFAUISWSA-N | CAS Common Chemistry |
| Name | Puromycin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 164.36999999999998 Ų | RDKit |
| LogP | 0.8902000000000003 | RDKit |
| Molar Refractivity | 139.67379999999994 | RDKit |
