6-Metyl-5-nitrouracil - CAS 16632-21-6

Catalog:	BB012264
Product Name:	6-Metyl-5-nitrouracil
CAS:	16632-21-6
Synonyms:	6-methyl-5-nitro-1H-pyrimidine-2,4-dione; 6-methyl-5-nitro-1H-pyrimidine-2,4-dione

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Computed Properties

IUPAC Name:	6-methyl-5-nitro-1H-pyrimidine-2,4-dione
Description:	A synthetic intermediate.
Molecular Weight:	171.11
Molecular Formula:	C5H5N3O4
Canonical SMILES:	CC1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChI:	InChI=1S/C5H5N3O4/c1-2-3(8(11)12)4(9)7-5(10)6-2/h1H3,(H2,6,7,9,10)
InChI Key:	LIVYMRJSNFHYEN-UHFFFAOYSA-N
Density:	1.58 g/cm³
MDL:	MFCD00047362
LogP:	0.62760

Publication Number	Title	Priority Date
WO-2020245377-A1	Hybridizing all-lna oligonucleotides	20190607
CN-106866678-A	Pyrrolopyrimidine ketone compound and its preparation method and application	20170222
CN-103896953-A	2, 4-dihydroxyl pyrrole [2, 3-d] pyrimidine derivative and preparation method and use thereof	20140410
CN-102702114-A	Method for preparing nitro orotic acid	20120528
CN-102702114-B	Method for preparing nitro orotic acid	20120528

PMID	Publication Date	Title	Journal
8080452	19940817	Structure-activity relationship of ligands of uracil phosphoribosyltransferase from Toxoplasma gondii	Biochemical pharmacology

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	300
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.02800565
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	171.02800565
Rotatable Bond Count:	0
Topological Polar Surface Area:	104 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.6