8-Deazahomofolic acid

CAT: 0013-GTR19199735-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19199735-01Size:25 mg

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Description

8-Deazahomofolic acid is a potent inhibitor of thymidylate synthase and other folate-dependent enzymes. It is used in biochemical research to study nucleotide metabolism and has been applied in both in vitro and in vivo models to investigate antifolate mechanisms and potential anticancer strategies.

CAS Number

111113-73-6

Field of Research

Cell Biology, Infectious Disease & Virology, Molecular Biology

Smiles

O=C1C=2C (=CC=C (CCNC3=CC=C (C (N[C@@H] (CCC (O) =O) C (O) =O) =O) C=C3) N2) NC (N) =N1

Molecular Formula

C21H22N6O6

Molecular Weight

454.44

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

8-Deazahomofolic acid

RN & structure given in first source

CAS Number	111113-73-6
PubChem CID	135625338
IUPAC Name	(2S)-2-[[4-[2-(2-amino-4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
Molecular Formula	C21H22N6O6
Molecular Weight	454.4
XLogP	0.1
Topological Polar Surface Area	196
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Heavy Atom Count	33
Formal Charge	0
Complexity	781

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCCC2=NC3=C(C=C2)N=C(NC3=O)N

InChI

InChI=1S/C21H22N6O6/c22-21-26-14-6-5-13(24-17(14)19(31)27-21)9-10-23-12-3-1-11(2-4-12)18(30)25-15(20(32)33)7-8-16(28)29/h1-6,15,23H,7-10H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,27,31)/t15-/m0/s1

InChIKey

NHMPJFQQAWJNNS-HNNXBMFYSA-N

Chemical Structure

2D Structure

CAS: 111113-73-6

CID: 135625338

Formula: C21H22N6O6

MW: 454.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	454.4
XLogP3	0.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	10
Exact Mass	454.16008244
Monoisotopic Mass	454.16008244
Topological Polar Surface Area	196 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	781
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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8-Deazahomofolic acid

Chemical Information

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