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Molecule
Puromycin Hydrochloride
CAS: 58-58-2 · C22H31Cl2N7O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-58-2
- Molecular Formula
- C22H31Cl2N7O5
- Molecular Mass
- 544.44 g/mol
Identifiers
CAS Registry Number
58-58-2
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 Key
MKSVFGKWZLUTTO-FZFAUISWSA-N
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
Names and Synonyms
- Puromycin Hydrochloride Common Name
- Adenosine, 3′-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl-, hydrochloride (1:2) Synonym
- Adenosine, 3′-(α-amino-p-methoxyhydrocinnamamido)-3′-deoxy-N,N-dimethyl-, dihydrochloride, L- Synonym
- Adenosine, 3′-[[2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl-, dihydrochloride, (S)- Synonym
- Adenosine, 3′-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl-, dihydrochloride Synonym
- CL 16,536 Synonym
- 3′-(L-α-Amino-p-methoxyhydrocinnamamido)-3′-deoxy-N,N-dimethyladenosine dihydrochloride Synonym
- PDH Synonym
- Puromycin dihydrochloride Synonym
- Puromycin hydrochloride Synonym
- Stylomycin dihydrochloride Synonym
- CL 13900 dihydrochloride Synonym
- P 638 dihydrochloride Synonym
- CL 16536 Synonym
- NSC 3055 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 544.44 g/mol | CAS Common Chemistry |
| 544.4400000000003 g/mol | RDKit | |
| 545.442 g/mol | chempirical lib | |
| 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 |
| 10 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 164.36999999999998 Ų | RDKit |
| 164.37 Ų | RDKit | |
| 169.62 Ų | chempirical lib | |
| LogP | 0.8902000000000003 | RDKit |
| 0.8902 | RDKit | |
| Molar Refractivity | 139.67379999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 543.176372452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 544.44 g/mol. Edit any field — others recompute live.
