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2-Mercapto-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

2-Mercapto-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one - CAS 67831-84-9

Catalog:	BB033413
Product Name:	2-Mercapto-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
CAS:	67831-84-9
Synonyms:	2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

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Computed Properties

IUPAC Name:	2-sulfanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Description:	Activator of Xanthine oxidase.
Molecular Weight:	167.19
Molecular Formula:	C6H5N3OS
Canonical SMILES:	C1=CNC2=C1C(=O)NC(=S)N2
InChI:	InChI=1S/C6H5N3OS/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
InChI Key:	QCZHCRBHXAFBDJ-UHFFFAOYSA-N
Density:	1.65 g/cm³
Appearance:	Colourless crystalline solid
LogP:	0.53990

Publication Number	Title	Priority Date
EP-3486244-A1	New compound having fgfr inhibitory activity and preparation and application thereof	20160616
US-2019367520-A1	New compound having fgfr inhibitory activity and preparation and application thereof	20160616
WO-2017215485-A1	New compound having fgfr inhibitory activity and preparation and application thereof	20160616
US-2013303533-A1	Azolopyridine and azolopyrimidine compounds and methods of use thereof	20100901
US-2010305326-A1	Chemical Fragment Screening and Assembly Utilizing Common Chemistry for NMR Probe Introduction and Fragment Linkage	20090602

PMID	Publication Date	Title	Journal
17870212	20080601	Xanthine oxidase-activated prodrugs of thymidine phosphorylase inhibitors	European journal of medicinal chemistry

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Related Functional Groups

Sulfur Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	218
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	167.01533297
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	167.01533297
Rotatable Bond Count:	0
Topological Polar Surface Area:	89 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2