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Irinotecan HCl Trihydrate

CAT: 0957-S2217-5mgSize: 5 mgDry Ice: YesHazardous: No
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CAT#:0957-S2217-5mgSize:5 mg
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CAS Number
136572-09-3
Synonyms
CPT-11 HCl Trihydrate
Target
Topoisomerase
Applications
DNA Damage/DNA Repair
Smiles
CCC1=C2CN3C (=CC4=C (C3=O) COC (=O) C4 (CC) O) C2=NC5=C1C=C (C=C5) OC (=O) N6CCC (CC6) N7CCCCC7.O.O.O.Cl
Molecular Formula
C33H38N4O6.HCl.3H2O
Additionnal Information
Irinotecan HCl Trihydrate is a hydrochloride trihydrate of irinotecan (Camptosar, Campto, CPT-11) which is a topoisomerase I inhibitor with IC50 of 15.8 and 5.17 μM for LoVo cells and HT-29 cells, respectively.
Storage Conditions
2 years -80 in solvent

Chemical Information

Camptosar

Irinotecan hydrochloride hydrate is a hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an antineoplastic agent, a prodrug, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an apoptosis inducer. It contains an irinotecan hydrochloride (anhydrous).

CAS Number136572-09-3
PubChem CID60837
IUPAC Name[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;trihydrate;hydrochloride
Molecular FormulaC33H45ClN4O9
Molecular Weight677.2
Topological Polar Surface Area116
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count47
Formal Charge0
Complexity1200
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.O.O.O.Cl
InChI
InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1
InChIKey
KLEAIHJJLUAXIQ-JDRGBKBRSA-N
Chemical Structure
2D Structure
2D structure of Camptosar
CAS: 136572-09-3
CID: 60837
Formula: C33H45ClN4O9
MW: 677.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight677.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass676.2875067
Monoisotopic Mass676.2875067
Topological Polar Surface Area116 Ų
Heavy Atom Count47
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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