(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile, 95%

Name: (2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
Brand: Chempure

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CAS Number

1191237-69-0

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IUPAC name	(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
inchi	InChI=1S/C12H13N5O4/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)/t7-,9-,10-,12+/m1/s1
inchi key	BRDWIEOJOWJCLU-LTGWCKQJSA-N
molecular formula	C12H13N5O4
synonyms	1191237-69-0 GS-441524 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile GS441524 EVO984
Compound Description	GS-441524 is a C-nucleoside analog that is -3,4-dihydroxy-5-tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has a role as a drug metabolite, an antiviral agent and an anticoronaviral agent. It is a pyrrolotriazine, a nitrile, a C-nucleoside and an aromatic amine. GS-441524 is an adenosine nucleotide analog antiviral, similar to [remdesivir]. This molecule was patented in 2009. In vitro studies of GS-441524 have determined it has a higher EC50 than remdesivir against a number of viruses, meaning GS-441524 is less potent. GS-441524 continues to be studied in the treatment of Feline Infectious Peritonitis Virus, a coronavirus that only infects cats. GS-441524 is a small molecule drug with a maximum clinical trial phase of I and has 1 investigational indication.

Computed Properties

Molecular Weight:	291.26 g/mol
XLogP3:	-1.4
Hydrogen Bond Donor Count:	4
Hydrogen Bond Acceptor Count:	8
Rotatable Bond Count:	2
Exact Mass:	291.09675391 g/mol
Monoisotopic Mass:	291.09675391 g/mol
Topological Polar Surface Area:	150 Å²
Heavy Atom Count:	21
Formal Charge:	0
Complexity:	456
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
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Skin Irrit. 2 (50%) Skin Sens. 1 (50%) Eye Dam. 1 (50%) Resp. Sens. 1 (50%) STOT SE 3 (50%) Muta. 2 (50%) Repr. 2 (50%)
precautionary statement codes	P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P308+P316, P317, P318, P319, P321, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
hazard statements	H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H334 (50%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H341 (50%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H371 (50%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]

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IUPAC name	(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
inchi	InChI=1S/C12H13N5O4/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)/t7-,9-,10-,12+/m1/s1
inchi key	BRDWIEOJOWJCLU-LTGWCKQJSA-N
molecular formula	C12H13N5O4
synonyms	1191237-69-0 GS-441524 (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile GS441524 EVO984
Compound Description	GS-441524 is a C-nucleoside analog that is -3,4-dihydroxy-5-tetrahydrofuran-2-carbonitrile substituted by a 4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl group at position 2. It is the active metabolite of remdesivir and exhibits a broad range of inhibitory activity against various RNA viruses including HCV, parainfluenza and SARS-CoV. It has a role as a drug metabolite, an antiviral agent and an anticoronaviral agent. It is a pyrrolotriazine, a nitrile, a C-nucleoside and an aromatic amine. GS-441524 is an adenosine nucleotide analog antiviral, similar to [remdesivir]. This molecule was patented in 2009. In vitro studies of GS-441524 have determined it has a higher EC50 than remdesivir against a number of viruses, meaning GS-441524 is less potent. GS-441524 continues to be studied in the treatment of Feline Infectious Peritonitis Virus, a coronavirus that only infects cats. GS-441524 is a small molecule drug with a maximum clinical trial phase of I and has 1 investigational indication.

Computed Properties

Molecular Weight:	291.26 g/mol
XLogP3:	-1.4
Hydrogen Bond Donor Count:	4
Hydrogen Bond Acceptor Count:	8
Rotatable Bond Count:	2
Exact Mass:	291.09675391 g/mol
Monoisotopic Mass:	291.09675391 g/mol
Topological Polar Surface Area:	150 Å²
Heavy Atom Count:	21
Formal Charge:	0
Complexity:	456
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
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Skin Irrit. 2 (50%) Skin Sens. 1 (50%) Eye Dam. 1 (50%) Resp. Sens. 1 (50%) STOT SE 3 (50%) Muta. 2 (50%) Repr. 2 (50%)
precautionary statement codes	P203, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P308+P316, P317, P318, P319, P321, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
hazard statements	H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H334 (50%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H341 (50%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H371 (50%): May cause damage to organs [Warning Specific target organ toxicity, single exposure]

Product No: BC0417

(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile, 95%

Product No: BC0417

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Product No: BC0417

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NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?