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Chemistry

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Also known as: 284490-13-7, Forodesine hcl, Forodesine (hydrochloride), Bcx-1777, Bcx-1777 hydrochloride, 6sn82y9u73

Molecular Formula

C₁₁H₁₅ClN₄O₄

Molecular Weight

302.71 g/mol

InChI Key

WEIAMZKHBCLFOG-QPAIBFMUSA-N

FDA UNII

6SN82Y9U73

Forodesine Hydrochloride is the hydrochloride salt of the synthetic high-affinity transition-state analogue forodesine. Forodesine binds preferentially to and inhibits purine nucleotide phosphorylase (PNP), resulting in the accumulation of deoxyguanosine triphosphate and the subsequent inhibition of the enzyme ribonucleoside diphosphate reductase and DNA synthesis. This agent selectively causes apoptosis in stimulated or malignant T-lymphocytes. A transition state analogue is a substrate designed to mimic the properties or the geometry of the transition state of reaction.

1 2D Structure

284490-13-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride

2.1.2 InChI

InChI=1S/C11H14N4O4.ClH/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19;/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19);1H/t5-,7+,9-,10+;/m1./s1

2.1.3 InChI Key

WEIAMZKHBCLFOG-QPAIBFMUSA-N

2.1.4 Canonical SMILES

C1=C(C2=C(N1)C(=O)NC=N2)C3C(C(C(N3)CO)O)O.Cl

2.1.5 Isomeric SMILES

C1=C(C2=C(N1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O.Cl

2.2 Other Identifiers

2.2.1 UNII

6SN82Y9U73

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(9-deazahypoxanthin-9-yl)-1,4-dideoxy-1,4-iminoribitol

2. Bcx-1777

3. Bcx1777

4. Forodesine

5. Immh Cpd

6. Immucillin H

7. Immucillin-h

2.3.2 Depositor-Supplied Synonyms

1. 284490-13-7

2. Forodesine Hcl

3. Forodesine (hydrochloride)

4. Bcx-1777

5. Bcx-1777 Hydrochloride

6. 6sn82y9u73

7. (-)-7-((2s,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-1,5-dihydro-4h-pyrrolo(3,2-d)pyrimidin-4-one Monohydrochloride

8. 4h-pyrrolo(3,2-d)pyrimidin-4-one, 7-((2s,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-2-pyrrolidinyl)-1,5-dihydro-, Monohydrochloride

9. 7-[(2s,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride

10. Immucillin-h Hydrochloride

11. Unii-6sn82y9u73

12. Forodesine Hydrochloride [usan]

13. Forodesine Hydrochloride [usan:jan]

14. Forodesinehydrochloride

15. Chembl550755

16. Schembl1949526

17. Schembl15525350

18. Dtxsid90182647

19. Forodesine Hydrochloride (jan/usan)

20. Forodesine Hydrochloride [mi]

21. Forodesine Hydrochloride [jan]

22. Cs-3780

23. Forodesine Hydrochloride [mart.]

24. Forodesine Hydrochloride [who-dd]

25. Hy-16209

26. D04245

27. Q27265452

28. 7-((2s,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl)-3h-pyrrolo[3,2-d]pyrimidin-4-(5h)-one Hydrochloride

29. 7-[(2s,3s,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;hydrochloride

2.4 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₅ClN₄O₄
Molecular Weight	302.71 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	130
Heavy Atom Count	20
Formal Charge	0
Complexity	404
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2