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CAS 1355357-49-1

Chemistry, 1 End Use API, 23 Related Intermediates

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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

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CAS Number

159326-68-8

End Use API

Remdesivir

About the Company

LinkChem is a leading China headquartered CMO | CRO provider within the pharmaceutical industry. Our core...

LinkChem is a leading China headquartered CMO | CRO provider within the pharmaceutical industry. Our core focus includes: custom synthesis, process development, and manufacturing of key intermediates,API,amino acid and peptides. At LinkChem we support the virtually integrated pharma company with unparralled expertise throughout the entire product lifecycle. We collaborate with both Pharmaceutical and Generic companies from drug development to commercialization.

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