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Pralatrexate Impurity 8

CAT: 1596-AR-P32256-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P32256-01Size:10 Units
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CAS Number
374777-77-2
Synonyms
Dimethyl (4- (1- (2,4-diaminopteridin-6-yl) pent-4-yn-2-yl) benzoyl) -L-glutamate
Molecular Formula
C25H27N7O5
Molecular Weight
505.54
API Name
Pralatrexate

Chemical Information

(2S)-dimethyl 2-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzamido)pentanedioate
CAS Number374777-77-2
PubChem CID15459594
IUPAC Namedimethyl (2S)-2-[[4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioate
Molecular FormulaC25H27N7O5
Molecular Weight505.5
XLogP1.2
Topological Polar Surface Area185
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count37
Formal Charge0
Complexity841
SMILES
COC(=O)CC[C@@H](C(=O)OC)NC(=O)C1=CC=C(C=C1)C(CC#C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C25H27N7O5/c1-4-5-16(12-17-13-28-22-20(29-17)21(26)31-25(27)32-22)14-6-8-15(9-7-14)23(34)30-18(24(35)37-3)10-11-19(33)36-2/h1,6-9,13,16,18H,5,10-12H2,2-3H3,(H,30,34)(H4,26,27,28,31,32)/t16?,18-/m0/s1
InChIKey
APABDPCMDMRBDJ-DAFXYXGESA-N
Chemical Structure
2D Structure
2D structure of (2S)-dimethyl 2-(4-(1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl)benzamido)pentanedioate
CAS: 374777-77-2
CID: 15459594
Formula: C25H27N7O5
MW: 505.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight505.5
XLogP31.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass505.20736699
Monoisotopic Mass505.20736699
Topological Polar Surface Area185 Ų
Heavy Atom Count37
Formal Charge0
Complexity841
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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