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Chemistry

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Also known as: Ctp-543 phosphate, C-21543 phosphate, D8-ruxolitinib phosphate, D8- ruxolitinib phosphate, 8vj43s4lcm, Deuruxolitinib phosphate [usan]

Molecular Formula

C₁₇H₂₁N₆O₄P

Molecular Weight

412.4 g/mol

InChI Key

JFMWPOCYMYGEDM-NTVOUFPTSA-N

FDA UNII

8VJ43S4LCM

1 2D Structure

Deuruxolitinib phosphate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid

2.1.2 InChI

InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1/i1D2,2D2,3D2,4D2;

2.1.3 InChI Key

JFMWPOCYMYGEDM-NTVOUFPTSA-N

2.1.4 Canonical SMILES

C1CCC(C1)C(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O

2.1.5 Isomeric SMILES

[2H]C1(C(C(C(C1([2H])[2H])([2H])[2H])([2H])[2H])[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)[2H].OP(=O)(O)O

2.2 Other Identifiers

2.2.1 UNII

8VJ43S4LCM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ctp-543 Phosphate

2. C-21543 Phosphate

3. D8-ruxolitinib Phosphate

4. D8- Ruxolitinib Phosphate

5. 8vj43s4lcm

6. Deuruxolitinib Phosphate [usan]

7. 2147706-60-1

8. Deuruxolitinib Phosphate (usan)

9. (3r)-3-(2,2,3,3,4,4,5,5-d8)cyclopentyl-3-(4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-1h-pyrazol-1-yl)propanenitrile Phosphate (1:1)

10. Leqselvi (tn)

11. Unii-8vj43s4lcm

12. Chembl4594382

13. D11867

14. 1h-pyrazole-1-propanenitrile, .beta.-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7h-pyrrolo(2,3-d)pyrimidin-4-yl)-, (.beta.r)-, Phosphate

15. 1h-pyrazole-1-propanenitrile, Beta-(cyclopentyl-2,2,3,3,4,4,5,5-d8)-4-(7hpyrrolo(2,3-d)pyrimidin-4-yl)-, (betar)-, Phosphate (1:1)

2.4 Create Date

2020-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₁N₆O₄P
Molecular Weight	412.4 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	161
Heavy Atom Count	28
Formal Charge	0
Complexity	503
Isotope Atom Count	8
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2