1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5R)-5-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;hydrobromide

2.1.2 InChI

InChI=1S/C24H31N5O7.BrH/c1-12(2)21(30)33-9-16-18(34-22(31)13(3)4)19(35-23(32)14(5)6)24(10-25,36-16)17-8-7-15-20(26)27-11-28-29(15)17;/h7-8,11-14,16,18-19H,9H2,1-6H3,(H2,26,27,28);1H/t16-,18-,19-,24+;/m1./s1/i7D;

2.1.3 InChI Key

HVRWXEFYGBTUNI-FTPFRNFUSA-N

2.2 Other Identifiers

2.2.1 UNII

P4L9Q2T94L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2779498-79-0

2. Vv116 Hydrobromide

3. P4l9q2t94l

4. Chembl5314972

5. Deuremidevir Hydrobromide [who-dd]

6. Ex-a5453

7. Hy-145119as

8. Ms-30448

9. Jt001; Gs-621763-d1

10. Cs-0498811

11. [(2r,3r,4r,5r)-5-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate;hydrobromide

12. D-altrononitrile, 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl-5-d)-2,5-anhydro-, 3,4,6-tris(2-methylpropanoate), Hydrobromide (1:1)

2.4 Create Date

2022-06-30

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂BrN₅O₇
Molecular Weight	583.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	168
Heavy Atom Count	37
Formal Charge	0
Complexity	887
Isotope Atom Count	1
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

Deuremidevir Hydrobromide

Deuremidevir hydrobromide

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