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4055-39-4 molecular structure
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[(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

ChemBase ID: 174651
Molecular Formular: C16H19N3O6
Molecular Mass: 349.33856
Monoisotopic Mass: 349.12738534
SMILES and InChIs

SMILES:
C1(=C(C(=O)C2=C(C1=O)[C@H]([C@@]1(N2C[C@H]2[C@@H]1N2)OC)COC(=O)N)C)OC
Canonical SMILES:
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(=O)N)[C@@]1(N2C[C@H]2[C@@H]1N2)OC
InChI:
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
InChIKey:
HYFMSAFINFJTFH-NGSRAFSJSA-N

Cite this record

CBID:174651 http://www.chembase.cn/molecule-174651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
IUPAC Traditional name
[(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Synonyms
(1aS,8S,8aR,8bS)-8-[[(Aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-6,8a-dimethoxy-5-methylazirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione
Mitomycin A
CAS Number
4055-39-4
PubChem SID
164230561
PubChem CID
19972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M371890 external link Add to cart
PubChem 19972 external link
Data Source Data ID Price
TRC
M371890 external link Add to cart Please log in.
Data Source Data ID
PubChem 19972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.061832182  H Acceptors
H Donor LogD (pH = 5.5) -2.2186708 
LogD (pH = 7.4) -2.4677725  Log P -2.2068343 
Molar Refractivity 86.3626 cm3 Polarizability 33.066914 Å3
Polar Surface Area 130.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Benzene expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Red-Violet Solid expand Show data source
Melting Point
159-161°C (dec) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M371890 external link
The 6-methoxy analog of Mitomycin C. An antitumor antibiotic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kinoshita, S., et al.: J. Med. Chem., 14, 13 (1971)
  • • Kishi, Y., et al.: J. Nat. Prod., 42, 549 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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