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Topotecan

CAT: 0607-B4982-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B4982-10Size:10 mg
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Description
Topoisomerase 1 inhibitor
CAS Number
123948-87-8
Product Name Alternative
(S)-10-((dimethylamino)methyl)-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
Field of Research
DNA Damage DNA Repair Topoisomerase
Purity
0.9888
Form
A solid
Solubility
≥21.1 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
Smiles
CC[C@]1(O)C(C=C2C3=NC4=CC=C(O)C(CN(C)C)=C4C=C3CN2C5=O)=C5COC1=O
Molecular Formula
C23H23N3O5
Molecular Weight
421.45
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Topotecan

Topotecan is a pyranoindolizinoquinoline used as an antineoplastic agent. It is a derivative of camptothecin and works by binding to the topoisomerase I-DNA complex and preventing religation of these 328 single strand breaks. It has a role as an antineoplastic agent and an EC 5.99.1.2 (DNA topoisomerase) inhibitor.

CAS Number123948-87-8
PubChem CID60700
IUPAC Name(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
Molecular FormulaC23H23N3O5
Molecular Weight421.4
XLogP0.5
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity867
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O
InChI
InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
InChIKey
UCFGDBYHRUNTLO-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Topotecan
CAS: 123948-87-8
CID: 60700
Formula: C23H23N3O5
MW: 421.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.4
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass421.16377084
Monoisotopic Mass421.16377084
Topological Polar Surface Area103 Ų
Heavy Atom Count31
Formal Charge0
Complexity867
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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