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Pralatrexate, (S) -

CAT: 0013-GTR19198726-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198726-01Size:25 mg
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Description
Pralatrexate, (S) -
CAS Number
1320211-69-5
Field of Research
Pharmacology & Drug Discovery
Smiles
NC=1C2=C (N=CC (C[C@H] (CC#C) C3=CC=C (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) C=C3) =N2) N=C (N) N1
Molecular Formula
C23H23N7O5
Molecular Weight
477.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pralatrexate, (S)-
CAS Number1320211-69-5
PubChem CID23230419
IUPAC Name(2S)-2-[[4-[(2S)-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl]amino]pentanedioic acid
Molecular FormulaC23H23N7O5
Molecular Weight477.5
XLogP-0.9
Topological Polar Surface Area207
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity809
SMILES
C#CC[C@@H](CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14-,16-/m0/s1
InChIKey
OGSBUKJUDHAQEA-HOCLYGCPSA-N
Chemical Structure
2D Structure
2D structure of Pralatrexate, (S)-
CAS: 1320211-69-5
CID: 23230419
Formula: C23H23N7O5
MW: 477.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight477.5
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass477.17606686
Monoisotopic Mass477.17606686
Topological Polar Surface Area207 Ų
Heavy Atom Count35
Formal Charge0
Complexity809
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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