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LY 288601

CAT: 0013-GTR19198922-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198922-02Size:100 mg
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Description
LY 288601 is a 5,6-dihydro derivative of the antitumor agent LY231514. This small molecule is utilized in cancer research, where it has demonstrated antitumor activity in both in vitro cellular assays and in vivo animal model studies.
CAS Number
152920-47-3
Smiles
C (CC1=CC=C (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) C=C1) [C@@H]2C3=C (NC2) NC (N) =NC3=O
Molecular Formula
C20H23N5O6
Molecular Weight
429.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

LY 288601

RN refer to (L-(R))-isomer; structure given in first source

CAS Number152920-47-3
PubChem CID135596585
IUPAC Name(2S)-2-[[4-[2-[(5R)-2-amino-4-oxo-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H23N5O6
Molecular Weight429.4
XLogP-0.2
Topological Polar Surface Area183
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity815
SMILES
C1[C@@H](C2=C(N1)N=C(NC2=O)N)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C20H23N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,12-13H,3,6-9H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t12-,13-/m0/s1
InChIKey
WIQHGSZNXPONNQ-STQMWFEESA-N
Chemical Structure
2D Structure
2D structure of LY 288601
CAS: 152920-47-3
CID: 135596585
Formula: C20H23N5O6
MW: 429.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.4
XLogP3-0.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass429.16483347
Monoisotopic Mass429.16483347
Topological Polar Surface Area183 Ų
Heavy Atom Count31
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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