1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4S,5R)-2-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile;hydrobromide

2.1.2 InChI

InChI=1S/C12H13N5O4.BrH/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8;/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16);1H/t7-,9-,10-,12+;/m1./s1/i1D;

2.1.3 InChI Key

CJWAMHLGRJZQKR-FOXNTGIFSA-N

2.1.4 Canonical SMILES

C1=C2C(=NC=NN2C(=C1)C3(C(C(C(O3)CO)O)O)C#N)N.Br

2.1.5 Isomeric SMILES

[2H]C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N.Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ex-a5453

2.3 Create Date

2021-11-29

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄BrN₅O₄
Molecular Weight	373.18 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	372.02919 g/mol
Monoisotopic Mass	372.02919 g/mol
Topological Polar Surface Area	150 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	456
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

VV116

VV116

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