CAS 1355357-49-1

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Also known as: 1355357-49-1, Remdesivir n-4 intermediate, (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dibenzyloxy-5-(benzyloxymethyl)tetrahydrofuran-2-carbonitrile, (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile, Mfcd32702042, Ptn-57491

Molecular Formula

C₃₃H₃₁N₅O₄

Molecular Weight

561.6 g/mol

InChI Key

PJXBLWLWNWGFJO-TXLSGFARSA-N

1 2D Structure

CAS 1355357-49-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

2.1.2 InChI

InChI=1S/C33H31N5O4/c34-22-33(29-17-16-27-32(35)36-23-37-38(27)29)31(41-20-26-14-8-3-9-15-26)30(40-19-25-12-6-2-7-13-25)28(42-33)21-39-18-24-10-4-1-5-11-24/h1-17,23,28,30-31H,18-21H2,(H2,35,36,37)/t28-,30-,31-,33+/m1/s1

2.1.3 InChI Key

PJXBLWLWNWGFJO-TXLSGFARSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COCC2C(C(C(O2)(C#N)C3=CC=C4N3N=CN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@](O2)(C#N)C3=CC=C4N3N=CN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1355357-49-1

2. Remdesivir N-4 Intermediate

3. (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dibenzyloxy-5-(benzyloxymethyl)tetrahydrofuran-2-carbonitrile

4. (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

5. Mfcd32702042

6. Ptn-57491

7. Schembl17712276

8. Zb1789

9. Bs-43679

10. Cs-0135009

11. D79391

12. (2r,3r,4r,5r)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolane-2-carbonitrile

13. 7-(1-cyano-2-o,3-o,5-o-tribenzyl-beta-d-ribofuranosyl)pyrrolo[2,1-f][1,2,4]triazine-4-amine

2.3 Create Date

2015-12-18

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₁N₅O₄
Molecular Weight	561.6 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	561.23760449 g/mol
Monoisotopic Mass	561.23760449 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	883
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	1