Molecule

Cytosine; OH-form

AlkaPlorer ID: AK008090

Synonym: None

IUPAC Name: 6-amino-1H-pyrimidin-2-one

SMILES: N=C1C=CN=C(O)N1

InChI: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)

InChIKey: OPTASPLRGRRNAP-UHFFFAOYSA-N

PubChem CID: 597

CAS: 71-30-7

LOTUS: LTS0122344

NPASS: NPC212436

COCONUT: CNP0152195

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Ophiocordyceps sinensis	Ophiocordyceps	Ophiocordycipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Euryale ferox	Euryale	Nymphaeaceae	Nymphaeales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Saccharomyces cerevisiae	Saccharomyces	Saccharomycetaceae	Saccharomycetales	Saccharomycetes	Ascomycota	Fungi	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Ganoderma sinense	Ganoderma	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Gastrodia elata	Gastrodia	Orchidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ganoderma lucidum	Ganoderma	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Molecule Weight: 111.10399999999998

TPSA？: 72.75999999999999

MolLogP？: -0.4052300000000001

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Geminin	Potency	1778.3	nM	None
Homo sapiens	Isocitrate dehydrogenase [NADP] cytoplasmic	Potency	29092.9	nM	None
Mus musculus	L1210	Concentration	0.0001	M	10.1021/jm00382a006
Rattus norvegicus	Deoxycytidine kinase	IC	10.0	mM	10.1021/jm00211a018
Rattus norvegicus	Deoxycytidine kinase	Ratio	1.0	None	10.1021/jm00211a018
None	No relevant target	Log S	-1.16	None	10.1016/s0960-894x(00)00172-4
None	Unchecked	AC50	420000.0	nM	None

AKRT ID	Reaction	Reaction Link ID
AKRT001966	C=O.Nc1cc[nH]c(=O)n1>>C[n+]1c(N)cc[nH]c1=O	MNXR177770
AKRT004024	CC(=O)Nc1cc[nH]c(=O)n1>>Nc1cc[nH]c(=O)n1	62940
AKRT014699	C[SAH].Nc1cc[nH]c(=O)n1>>Cc1c[nH]c(=O)nc1N	MNXR190872
AKRT016752	N=c1cc[nH]c(=O)[nH]1>>O=c1cc[nH]c(=O)[nH]1	enzymemap_79049
AKRT020579	Nc1cc[nH]c(=O)n1.Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1>>Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	MNXR131622
AKRT020580	Nc1cc[nH]c(=O)n1.O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O>>Nc1ccn([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(=O)n1	RXN-15927
AKRT020581	Nc1cc[nH]c(=O)n1.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	R02296
AKRT020582	Nc1cc[nH]c(=O)n1.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1	MNXR136578
AKRT020583	Nc1cc[nH]c(=O)n1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	enzymemap_63910
AKRT020584	Nc1cc[nH]c(=O)n1>>O=c1cc[nH]c(=O)[nH]1	CYTDEAM-RXN
AKRT020804	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1>>Nc1cc[nH]c(=O)n1	RXN0-361
AKRT020857	Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1>>Nc1cc[nH]c(=O)n1	RXN-14699
AKRT021027	Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1>>Nc1cc[nH]c(=O)n1	MNXR131621
AKRT021062	Nc1ccnc(=O)[nH]1>>O=c1nccc(O)[nH]1	enzymemap_79209