Home > Compound List > Compound details
123949-08-6 molecular structure
click picture or here to close

sodium (2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-9H,11H-indolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoate

ChemBase ID: 178747
Molecular Formular: C23H24N3NaO6
Molecular Mass: 461.44293
Monoisotopic Mass: 461.15627978
SMILES and InChIs

SMILES:
c1(c(ccc2c1cc1c(n2)c2n(C1)c(=O)c(c(c2)C(O)(CC)C(=O)[O-])CO)O)CN(C)C.[Na+]
Canonical SMILES:
CCC(c1cc2c3nc4ccc(c(c4cc3Cn2c(=O)c1CO)CN(C)C)O)(C(=O)[O-])O.[Na+]
InChI:
InChI=1S/C23H25N3O6.Na/c1-4-23(32,22(30)31)16-8-18-20-12(9-26(18)21(29)15(16)11-27)7-13-14(10-25(2)3)19(28)6-5-17(13)24-20;/h5-8,27-28,32H,4,9-11H2,1-3H3,(H,30,31);/q;+1/p-1/t23-;/m0./s1
InChIKey:
MKNSEUWGSSBVQF-BQAIUKQQSA-M

Cite this record

CBID:178747 http://www.chembase.cn/molecule-178747.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-9H,11H-indolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoate
IUPAC Traditional name
sodium (2S)-2-{1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl}-2-hydroxybutanoate
Synonyms
1-[(Dimethylamino)methyl]-α-ethyl-9,11-dihydro-α,2-dihydroxy-8-(hydroxymethyl)-9-oxo-indolizino[1,2-b]quinoline-7-acetic Acid Monosodium Salt
Topotecan Carboxylic Acid Sodium Salt
CAS Number
123949-08-6
PubChem SID
164234657
PubChem CID
46783110

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T542510 external link Add to cart
PubChem 46783110 external link
Data Source Data ID Price
TRC
T542510 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783110 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1319454  H Acceptors
H Donor LogD (pH = 5.5) -2.5399804 
LogD (pH = 7.4) -2.633484  Log P -2.54183 
Molar Refractivity 129.3454 cm3 Polarizability 45.8416 Å3
Polar Surface Area 137.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T542510 external link
The novel carboxylate metabolite of Topotecan.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Liu, L., et al.: Annu. Rev. Biochem., 58, 351 (1989)
  • • Underberg, W., et al.: J. Pharm. Biomed. Anal., 8, 681 (1989)
  • • Grochow, L., et al.: Drug Metab. Dispos., 20, 706 (1989)
  • • Scott, D., et al.: Pharm. Res., 10, 1451 (1989)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle