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Molecule
Puromycin
CAS: 53-79-2 · C22H29N7O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53-79-2
- Molecular Formula
- C22H29N7O5
- Molecular Mass
- 471.52 g/mol
Identifiers
CAS Registry Number
53-79-2
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
InChI Key
RXWNCPJZOCPEPQ-NVWDDTSBSA-N
InChI
InChI=1S/C22H29N7O5/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)/t14-,15+,16+,18+,22+/m0/s1
Names and Synonyms
- Puromycin Synonym
- Adenosine, 3′-[[(2S)-2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl- Synonym
- Adenosine, 3′-(α-amino-p-methoxyhydrocinnamamido)-3′-deoxy-N,N-dimethyl-, L- Synonym
- Adenosine, 3′-[[2-amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyl-, (S)- Synonym
- 3′-[[(2S)-2-Amino-3-(4-methoxyphenyl)-1-oxopropyl]amino]-3′-deoxy-N,N-dimethyladenosine Synonym
- 1-MM Synonym
- P 638 Synonym
- 3123L Synonym
- Puromycin Synonym
- Stylomycin Synonym
- Achromycin (purine derivative) Synonym
- β-D-Ribofuranoside, 6-(dimethylamino)-9H-purine-9 3-deoxy-3-[(4-methoxy-L-phenylalanyl)amino]- Synonym
- Stillomycin Synonym
- Achromycin Synonym
- CL 13900 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.52 g/mol | CAS Common Chemistry |
| 471.51800000000026 g/mol | RDKit | |
| 471.518 g/mol | RDKit | |
| 472.526 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Puromycin | CAS Common Chemistry |
| Canonical SMILES | 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/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)/t14-,15+,16+,18+,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RXWNCPJZOCPEPQ-NVWDDTSBSA-N | CAS Common Chemistry |
| Melting Point | 175.5-177 °C | CAS Common Chemistry |
| Name | Puromycin | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 0.04660000000000247 | RDKit |
| 0.0466 | RDKit | |
| Molar Refractivity | 125.17780000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 471.223017028 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 |
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200 ppm
180
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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 = 471.52 g/mol. Edit any field — others recompute live.
