CAS 1191237-80-5

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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