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Antifolate C2

CAT: 1410-M34162-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Antifolate C2 (AGF 154) has antitumor activity with an IC of 0.14 nM measured in a growth inhibition assay of human tumor cells.Antifolate C2 can be used for the study of cancer and autoimmune diseases.
CAS Number
1286279-90-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
447.46
Molecular Formula
C19H21N5O6S
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

(S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid
CAS Number1286279-90-0
PubChem CID135567035
IUPAC Name(2S)-2-[[5-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-3-carbonyl]amino]pentanedioic acid
Molecular FormulaC19H21N5O6S
Molecular Weight447.5
XLogP0.3
Topological Polar Surface Area215
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count31
Formal Charge0
Complexity762
SMILES
C1=C(NC2=C1C(=O)NC(=N2)N)CCCC3=CC(=CS3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
InChIKey
RMEHPWHLFJJYTB-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid
CAS: 1286279-90-0
CID: 135567035
Formula: C19H21N5O6S
MW: 447.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.5
XLogP30.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass447.12125458
Monoisotopic Mass447.12125458
Topological Polar Surface Area215 Ų
Heavy Atom Count31
Formal Charge0
Complexity762
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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