2'-Cytidylic acid

Details

• Internal ID: 67659ceb-6cb9-44e9-8bd0-0702a5e1032e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses > Pentose phosphates
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChI Key: YQUAKORMLHPSLZ-XVFCMESISA-N
• Popularity: 822 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄N₃O₈P
• Molecular Weight: 323.20 g/mol
• Exact Mass: 323.05185141 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -2.45
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• 85-94-9
• Cytidine 2'-phosphate
• 2'-cmp
• Cytidine, 2'-phosphate
• 2'-cytidinephosphoric acid
• KBN4598ZJQ
• CHEBI:28507
• RefChem:439618
• 2' CMP
• 201-643-1
• Cytidine 2'-monophosphate
• CYTIDINE-2'-MONOPHOSPHATE
• CHEMBL582887
• [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
• (2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl dihydrogen phosphate
• C2P
• UNII-KBN4598ZJQ
• EINECS 201-643-1
• 81487-28-7
• SCHEMBL1968532
• Cytidine-2'-monophosphate sodium
• 2'-CYTIDYLIC ACID [MI]
• YQUAKORMLHPSLZ-XVFCMESISA-N
• DTXSID501005321
• CYTIDINE-2''-MONOPHOSPHATE
• Cytidine-2'-(dihydrogen phosphate)
• BDBM50298711
• AKOS015896919
• DB03765
• NC03937
• NC13474
• 2'-CMP sodium;2'-Cytidylic acid sodium
• PD016125
• C03104
• 006C542
• Cytidine 2?-Monophosphate; Cytidine 2?-Monophosphate
• Q27094663
• 4-Imino-1-(2-O-phosphonopentofuranosyl)-1,4-dihydropyrimidin-2-ol
• (2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yldihydrogenphosphate
• [(2R,3R,4R,5R)-2-(4-amino-2-oxo-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
• 3'(2')-Cytidylic acid;Ribocytidine 3'(2')-Monophosphate;3'(2')-Cytosylic acid;3'(2')-CMP;3'(2')-Cytidinephosphoric Acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5418	54.18%
Caco-2	-	0.8626	86.26%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.4557	45.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9433	94.33%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9779	97.79%
P-glycoprotein inhibitior	-	0.9105	91.05%
P-glycoprotein substrate	-	0.9120	91.20%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.9350	93.50%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.8922	89.22%
CYP2D6 inhibition	-	0.9055	90.55%
CYP1A2 inhibition	-	0.9184	91.84%
CYP2C8 inhibition	-	0.9425	94.25%
CYP inhibitory promiscuity	-	0.9627	96.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5332	53.32%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9714	97.14%
Skin irritation	-	0.7688	76.88%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.8765	87.65%
Human Ether-a-go-go-Related Gene inhibition	-	0.7147	71.47%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.6974	69.74%
skin sensitisation	-	0.8440	84.40%
Respiratory toxicity	+	0.9333	93.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.6943	69.43%
Acute Oral Toxicity (c)	III	0.6147	61.47%
Estrogen receptor binding	-	0.5340	53.40%
Androgen receptor binding	+	0.7520	75.20%
Thyroid receptor binding	+	0.5772	57.72%
Glucocorticoid receptor binding	-	0.5797	57.97%
Aromatase binding	-	0.6262	62.62%
PPAR gamma	+	0.6996	69.96%
Honey bee toxicity	-	0.8252	82.52%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	-	0.7765	77.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.08%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	92.35%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.15%	94.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.57%	94.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.61%	97.09%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	85.30%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.94%	80.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.67%	91.11%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.14%	98.46%

Plants that contains it

• Heliotropium indicum

Cross-Links

• PubChem: 101544
• NPASS: NPC280946
• ChEMBL: CHEMBL582887