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Molecule
Mitomycin C
CAS: 50-07-7 · C15H18N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-07-7
- Molecular Formula
- C15H18N4O5
- Molecular Mass
- 334.33 g/mol
Identifiers
CAS Registry Number
50-07-7
SMILES
CO[C@@]12[C@H](COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChI Key
NWIBSHFKIJFRCO-WUDYKRTCSA-N
InChI
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1
Names and Synonyms
- Mitomycin C Common Name
- Azirino[2′,3′:3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-, (1aS,8S,8aR,8bS)- Synonym
- Mitomycin C Synonym
- Azirino[2′,3′:3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a-methoxy-5-methyl-, carbamate (ester) Synonym
- Azirino[2′,3′:3,4]pyrrolo[1,2-a]indole-4,7-dione, 6-amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-, [1aS-(1aα,8β,8aα,8bα)]- Synonym
- (1aS,8S,8aR,8bS)-6-Amino-8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methylazirino[2′,3′:3,4]pyrrolo[1,2-a]indole-4,7-dione Synonym
- Ametycine Synonym
- NSC 26980 Synonym
- Mitomycin Synonym
- MitoExtra Synonym
- Mitonco Synonym
- Mitoplus Synonym
- MMC Synonym
- Mitocin C Synonym
- Mutamycin Synonym
- Mytomycin Kyowa S Synonym
- Mitozytrex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.33 g/mol | CAS Common Chemistry |
| 334.33200000000005 g/mol | RDKit | |
| 334.332 g/mol | RDKit | |
| Boiling Point | 534 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC1C=2C(=O)C(N)=C(C(=O)C2N3CC4NC4C31OC)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Mitomycin C | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 147.88000000000002 Ų | RDKit |
| 147.88 Ų | RDKit | |
| LogP | -1.2371299999999978 | RDKit |
| -1.2371 | RDKit | |
| Molar Refractivity | 80.88260000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 334.127719676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
External Resources
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MW = 334.33 g/mol. Edit any field — others recompute live.
