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Pelitrexol

CAT: 0926-WSA02233-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-WSA02233-03Size:5 mg
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CAS Number
446022-33-9
MDL Number
MFCD13194949
Smiles
CC1=C (SC (=C1) C (=O) NC (CCC (=O) O) C (=O) O) CCC2CC3=C (NC2) N=C (NC3=O) N
Molecular Formula
C20H25N5O6S
Molecular Weight
463.5 g/mol
Controlled
No

Chemical Information

Pelitrexol

Pelitrexol has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.

CAS Number446022-33-9
PubChem CID135431074
IUPAC Name(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
Molecular FormulaC20H25N5O6S
Molecular Weight463.5
XLogP0.7
Topological Polar Surface Area211
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity859
SMILES
CC1=C(SC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@H]2CC3=C(NC2)N=C(NC3=O)N
InChI
InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1
InChIKey
QXOPTIPQEVJERB-JQWIXIFHSA-N
Chemical Structure
2D Structure
2D structure of Pelitrexol
CAS: 446022-33-9
CID: 135431074
Formula: C20H25N5O6S
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP30.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass463.15255471
Monoisotopic Mass463.15255471
Topological Polar Surface Area211 Ų
Heavy Atom Count32
Formal Charge0
Complexity859
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

Alternative Products

CatalogName
HY-14530-01Pelitrexol
MBS3842192-01Pelitrexol (AG-2037)
A17217-1Pelitrexol (AG-2037) 1mg
A17217-50Pelitrexol (AG-2037) 50mg
A17217-5Pelitrexol (AG-2037) 5mg
A17217-100Pelitrexol (AG-2037) 100mg
A17217-10Pelitrexol (AG-2037) 10mg
A17217-2Pelitrexol (AG-2037) 2mg
A17217-25Pelitrexol (AG-2037) 25mg
A17217-10mM-DPelitrexol (AG-2037) 10mM * 1mL in DMSO

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