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5,10-Dideazafolic acid

CAT: 0013-GTR19199835-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199835-01Size:25 mg
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Description
5,10-Dideazafolic acid is a folate antimetabolite with antileukemic properties. It serves as a research tool for investigating antifolate mechanisms in oncology, utilized in both in vitro cell culture studies and in vivo models of leukemia.
CAS Number
85597-18-8
Field of Research
Cell Biology
Smiles
O=C1C=2C (=NC=C (CCC3=CC=C (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) C=C3) C2) NC (N) =N1
Molecular Formula
C21H21N5O6
Molecular Weight
439.42
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5,10-Dideazafolic acid

RN & structure given in first source; RN not in Chemline 8/85

CAS Number85597-18-8
PubChem CID135625317
IUPAC Name(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]pentanedioic acid
Molecular FormulaC21H21N5O6
Molecular Weight439.4
XLogP0.4
Topological Polar Surface Area184
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity764
SMILES
C1=CC(=CC=C1CCC2=CC3=C(N=C2)N=C(NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1
InChIKey
BHDZQFSNQPIPGI-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of 5,10-Dideazafolic acid
CAS: 85597-18-8
CID: 135625317
Formula: C21H21N5O6
MW: 439.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.4
XLogP30.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass439.14918341
Monoisotopic Mass439.14918341
Topological Polar Surface Area184 Ų
Heavy Atom Count32
Formal Charge0
Complexity764
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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