CAS 1191237-80-5

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

Virtual Booth

Contact Supplier

Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 23 Related Intermediates

1 Suppliers
1 End Use APIs
23 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

Also known as: 1191237-80-5, Remdesivir o-desphosphate acetonide impurity, D-altrononitrile, 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-o-(1-methylethylidene)-, (3ar,4r,6r,6ar)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3ah-furo[3,4-d][1,3]dioxole-4-carbonitrile, Schembl12393281, Ac-31304

Molecular Formula

C₁₅H₁₇N₅O₄

Molecular Weight

331.33 g/mol

InChI Key

IJCOKJGMVJGKBB-CGEWXTDFSA-N

1 2D Structure

CAS 1191237-80-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

2.1.2 InChI

InChI=1S/C15H17N5O4/c1-14(2)23-11-9(5-21)22-15(6-16,12(11)24-14)10-4-3-8-13(17)18-7-19-20(8)10/h3-4,7,9,11-12,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1

2.1.3 InChI Key

IJCOKJGMVJGKBB-CGEWXTDFSA-N

2.1.4 Canonical SMILES

CC1(OC2C(OC(C2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C

2.1.5 Isomeric SMILES

CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1191237-80-5

2. Remdesivir O-desphosphate Acetonide Impurity

3. D-altrononitrile, 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-o-(1-methylethylidene)-

4. (3ar,4r,6r,6ar)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3ah-furo[3,4-d][1,3]dioxole-4-carbonitrile

5. Schembl12393281

6. Ac-31304

7. As-84449

8. Hy-136597

9. Cs-0131976

10. E75022

11. (4r)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carbonitrile

12. 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-o-(1-methylethylidene)-d-altrononitrile

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇N₅O₄
Molecular Weight	331.33 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	331.12805404 g/mol
Monoisotopic Mass	331.12805404 g/mol
Topological Polar Surface Area	128 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	565
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