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FOLFIRI Regimen

CAT: 0931-T31837Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T31837Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1000669-05-5
Target
Others
Related Pathways
Others
Bioactivity
FOLFIRI Regimen is a chemotherapy regimen consisting of leucovorin calcium (calcium folinate), 5-fluorouracil, and irinotecan used during the treatment of advanced-stage and metastatic colorectal cancer.
Smiles
O=C1C(F)=CNC(=O)N1.C(=O)N1C2=C(NCC1CNC3=CC=C(C(N[C@@H](CCC(O)=O)C(O)=O)=O)C=C3)NC(N)=NC2=O.C(C)C1=C2C(C=3N(C2)C(=O)C4=C(C3)[C@](CC)(O)C(=O)OC4)=NC=5C1=CC(OC(=O)N6CCC(CC6)N7CCCCC7)=CC5
Molecular Formula
C57H64FN13O15
Molecular Weight
1190.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

FOLFIRI Regimen
CAS Number1000669-05-5
PubChem CID136170999
IUPAC Name(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;[(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;5-fluoro-1H-pyrimidine-2,4-dione
Molecular FormulaC57H64FN13O15
Molecular Weight1190.2
Topological Polar Surface Area386
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count21
Rotatable Bond Count14
Heavy Atom Count86
Formal Charge0
Complexity2310
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F
InChI
InChI=1S/C33H38N4O6.C20H23N7O7.C4H3FN2O2/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;21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;5-2-1-6-4(9)7-3(2)8/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);1H,(H2,6,7,8,9)/t33-;12?,13-;/m00./s1
InChIKey
JYEFSHLLTQIXIO-SMNQTINBSA-N
Chemical Structure
2D Structure
2D structure of FOLFIRI Regimen
CAS: 1000669-05-5
CID: 136170999
Formula: C57H64FN13O15
MW: 1190.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1190.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count21
Rotatable Bond Count14
Exact Mass1189.46288655
Monoisotopic Mass1189.46288655
Topological Polar Surface Area386 Ų
Heavy Atom Count86
Formal Charge0
Complexity2310
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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CatalogName
GTR19194538FOLFIRI Regimen

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