Molecule

3'-CMP

AlkaPlorer ID: AK012738

Synonym: "Cytidine-3'-Monophosphate", "CYTIDINE-3'-MONOPHOSPHATE", "Cytidine 3'-monophosphate", "Cytidine 3'-phosphate", "3'-Cytidylic acid", "3'-CMP"

IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

Structure

SMILES: N=C1C=CN([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)C(O)=N1

InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N

Reference

Brain metabolomic profiling of eastern honey bee (Apis cerana) infested with the mite Varroa destructor

PubChem CID: 66535

CAS: 84-52-6

LOTUS: LTS0173508

SuperNatural Ⅲ: SN0375955-04

NPASS: NPC6166

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pinus parviflora	Pinus	Pinaceae	Pinales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Heliotropium indicum	Heliotropium	Heliotropiaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lactobacillus acidophilus	Lactobacillus	Lactobacillaceae	Lactobacillales	Bacilli	Bacillota	None	Bacteria
Clitocybe truncicola	Clitocybe	Clitocybaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Escherichia coli	Escherichia	Enterobacteriaceae	Enterobacterales	Gammaproteobacteria	Pseudomonadota	None	Bacteria

Properties Information

Molecule Weight: 323.19800000000004

TPSA？: 178.35000000000002

MolLogP？: -2.2033300000000007

Number of H-Donors: 6

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bos taurus	Ribonuclease pancreatic	Ki	20100.0	nM	10.1016/j.ejmech.2009.06.039
Bos taurus	Ribonuclease pancreatic	Ki	103000.0	nM	10.1016/j.bmc.2009.06.002
Bos taurus	Ribonuclease pancreatic	Ki	103000.0	nM	10.1021/jm800724t
Bos taurus	Seminal ribonuclease	Ki	27900.0	nM	10.1016/j.ejmech.2009.06.039
Homo sapiens	Cytochrome P450 3A4	Potency	7943.3	nM	None
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	39810.7	nM	None
Homo sapiens	Ribonuclease pancreatic	Activity	nan	None	10.1016/j.bmc.2008.01.003
Homo sapiens	Ribonuclease pancreatic	IC50	312000.0	nM	10.1016/j.bmc.2008.01.003
Homo sapiens	Ribonuclease pancreatic	Inhibition	24.0	%	10.1016/j.bmc.2008.01.003
Homo sapiens	Ribonuclease pancreatic	Ki	103000.0	nM	10.1016/j.bmc.2008.01.003
Homo sapiens	Ribonuclease pancreatic	Ratio	0.7099	None	10.1016/j.bmc.2010.06.077
Homo sapiens	Thyroid hormone receptor beta-1	Potency	70794.6	nM	None
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.ejmech.2009.06.039

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT016631	N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@@H](CO)O[C@@H](n5ccc(N)nc5=O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	enzymemap_86481
AKRT020791	Nc1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	enzymemap_57318
AKRT020818	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	R02370
AKRT020819	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	enzymemap_45340
AKRT020821	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	enzymemap_54451
AKRT020825	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	enzymemap_86481
AKRT020829	Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	enzymemap_86485
AKRT020833	Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c(=O)n1>>Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	R03929