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Metesind Glucuronate

CAT: 0931-T24454-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T24454-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
157182-23-5
Target
DNA/RNA Synthesis, Others
Related Pathways
Cell Cycle/Checkpoint, Others, DNA Damage/DNA Repair
Bioactivity
Metesind Glucuronate is an antineoplastic. It also is a specific thymidylate synthase inhibitor.
Smiles
[C@H]([C@@H]([C@H](C=O)O)O)([C@@H](C(O)=O)O)O.N(CC1=CC=C(S(=O)(=O)N2CCOCC2)C=C1)(C)C=3C=4C=5C(N=C(N)C5C=CC4)=CC3
Molecular Formula
C29H34N4O10S
Molecular Weight
630.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Metesind Glucuronate

structure given in second source

CAS Number157182-23-5
PubChem CID9852216
IUPAC Name6-N-methyl-6-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzo[cd]indole-2,6-diamine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Molecular FormulaC29H34N4O10S
Molecular Weight630.7
Topological Polar Surface Area232
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity960
SMILES
CN(CC1=CC=C(C=C1)S(=O)(=O)N2CCOCC2)C3=C4C=CC=C5C4=C(C=C3)N=C5N.C(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O
InChI
InChI=1S/C23H24N4O3S.C6H10O7/c1-26(21-10-9-20-22-18(21)3-2-4-19(22)23(24)25-20)15-16-5-7-17(8-6-16)31(28,29)27-11-13-30-14-12-27;7-1-2(8)3(9)4(10)5(11)6(12)13/h2-10H,11-15H2,1H3,(H2,24,25);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
InChIKey
WGYHOPIXAFLRPR-LRDBBFHQSA-N
Chemical Structure
2D Structure
2D structure of Metesind Glucuronate
CAS: 157182-23-5
CID: 9852216
Formula: C29H34N4O10S
MW: 630.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass630.19956447
Monoisotopic Mass630.19956447
Topological Polar Surface Area232 Ų
Heavy Atom Count44
Formal Charge0
Complexity960
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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