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ONX 0801 trisodium

CAT: 0931-T38490Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T38490Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1097638-00-0
Target
Others, DNA/RNA Synthesis
Related Pathways
Cell Cycle/Checkpoint, DNA Damage/DNA Repair, Others
Bioactivity
ONX 0801 (BGC 945) trisodium is a targeted thymidylate synthase (TS) inhibitor specifically designed to act against tumors overexpressing the [α-folate receptor].
Smiles
[Na].[Na].[Na].OCc1nc(=O)c2cc3[C@H](CCc3cc2[nH]1)N(CC#C)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O
Molecular Formula
C32H30N5Na3O10
Molecular Weight
713.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Idetrexed trisodium
CAS Number1097638-00-0
PubChem CID136242346
IUPAC Nametrisodium;(2R)-2-[[(4S)-4-carboxylato-4-[[4-[[(6S)-2-(hydroxymethyl)-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]benzoyl]amino]butanoyl]amino]pentanedioate
Molecular FormulaC32H30N5Na3O10
Molecular Weight713.6
Topological Polar Surface Area244
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count50
Formal Charge0
Complexity1290
SMILES
C#CCN([C@H]1CCC2=CC3=C(C=C12)C(=O)NC(=N3)CO)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C32H33N5O10.3Na/c1-2-13-37(25-10-5-18-14-24-21(15-20(18)25)30(43)36-26(16-38)33-24)19-6-3-17(4-7-19)29(42)35-23(32(46)47)8-11-27(39)34-22(31(44)45)9-12-28(40)41;;;/h1,3-4,6-7,14-15,22-23,25,38H,5,8-13,16H2,(H,34,39)(H,35,42)(H,40,41)(H,44,45)(H,46,47)(H,33,36,43);;;/q;3*+1/p-3/t22-,23+,25+;;;/m1.../s1
InChIKey
JMUBAMVCKZFETQ-GVNLSHJKSA-K
Chemical Structure
2D Structure
2D structure of Idetrexed trisodium
CAS: 1097638-00-0
CID: 136242346
Formula: C32H30N5Na3O10
MW: 713.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight713.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass713.16857502
Monoisotopic Mass713.16857502
Topological Polar Surface Area244 Ų
Heavy Atom Count50
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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