2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile - CAS 69205-79-4

Name: 2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB033728
Product Name:	2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CAS:	69205-79-4
Synonyms:	2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile; 2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile

Technical Data

IUPAC Name:	2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile
Description:	2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CAS# 69205-79-4) is a reagent used for structure-based design and synthesis of antiparasitic pyrrolopyrimidines targeting pteridine reductase 1.
Molecular Weight:	175.15
Molecular Formula:	C7H5N5O
Canonical SMILES:	C1=C(C2=C(N1)N=C(NC2=O)N)C#N
InChI:	InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
InChI Key:	FMKSMYDYKXQYRV-UHFFFAOYSA-N
Boiling Point:	585.1 °C at 760 mmHg
Density:	1.87 g/cm³
Appearance:	Solid
LogP:	0.28628

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PMID	Publication Date	Title	Journal
22787148	20120831	Structural basis of biological nitrile reduction	The Journal of biological chemistry
22032275	20120217	Diversity of archaeosine synthesis in crenarchaeota	ACS chemical biology
21640076	20110624	Differential heterocyclic substrate recognition by, and pteridine inhibition of E. coli and human tRNA-guanine transglycosylases	Biochemical and biophysical research communications
20875425	20101119	High-resolution structure of the nitrile reductase QueF combined with molecular simulations provide insight into enzyme mechanism	Journal of molecular biology
20963777	20101001	Efficient synthesis of the tRNA nucleoside preQ0, 7-cyano-7-deazaguanosine, via microwave-assisted iodo→carbonitrile exchange	Chemistry & biodiversity

Complexity:	327
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	175.0494098
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	175.0494098
Rotatable Bond Count:	0
Topological Polar Surface Area:	107
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1