Cytidine-5'-triphosphate

Details

• Internal ID: 449ebbfe-45d4-42e2-a645-82e637bc703b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses > Pentose phosphates
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES (Canonical): C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
• SMILES (Isomeric): C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
• InChI: InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChI Key: PCDQPRRSZKQHHS-XVFCMESISA-N
• Popularity: 1,993 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆N₃O₁₄P₃
• Molecular Weight: 483.16 g/mol
• Exact Mass: 482.98451319 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -5.60
• Atomic LogP (AlogP): -2.21
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

• cytidine-5'-triphosphate
• 65-47-4
• Cytidine 5'-(tetrahydrogen triphosphate)
• Cytidine 5'-triphosphate
• 5'-CTP
• CTP
• Cytidine 3'-triphosphate
• Deoxycytosine triphosphate
• Cytidine 5'-triphosphoric acid
• 123334-07-6
• H4ctp
• BRN 0071190
• Cystetine Triphosphate
• CHEBI:17677
• Brain-1 protein, mouse
• Rubella E1 envelope protein
• K0118UX80T
• [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• 131016-01-8
• 147258-10-4
• Cytidine, mono(tetrahydrogen triphosphate) (ester)
• EINECS 200-611-4
• Cytidine mono
• UNII-K0118UX80T
• 1wvc
• 5'-CYTIDYLATE TRIPHOSPHATE
• Cytidine5'-(tetrahydrogentriphosphate)
• 2ad5
• Cytidine 5' Triphosphate
• bmse000277
• 4-25-00-03676 (Beilstein Handbook Reference)
• Cytidine 5-Prime-Triphosphate
• SCHEMBL104629
• CHEMBL223533
• GTPL1741
• ARA-CYTIDINE TRIPHOSPHATE
• DTXSID70889324
• BDBM50454133
• AKOS016843990
• CYTIDINE TRIPHOSPHATE [WHO-DD]
• DB02431
• 5'-(tetrahydrogen triphosphate) cytidine
• ((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate
• [[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
• HY-125818
• CS-0100072
• C00063
• CYTIDINE-5/'-TRIPHOSPHATE DISODIUM SALT
• F82425
• Cytidine mono(tetrahydrogen triphosphate) (ester)
• A805056
• CYTIDINE, 5'-(TETRAHYDROGEN TRIPHOSPHATE)
• Q409648
• Cytidine 5'-(tetrahydrogen triphosphate) (8CI,9CI)
• ({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
• [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
• [[[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
• 2(1H)-Pyrimidinone, 4-amino-1-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-
• disodium [[[5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-oxido-phosphoryl] hydrogen phosphate;Cytidine-5'-triphosphoric acid disodium salt

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8206	82.06%
Caco-2	-	0.8733	87.33%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5122	51.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7891	78.91%
P-glycoprotein inhibitior	-	0.6607	66.07%
P-glycoprotein substrate	-	0.8945	89.45%
CYP3A4 substrate	+	0.5330	53.30%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8717	87.17%
CYP3A4 inhibition	-	0.9438	94.38%
CYP2C9 inhibition	-	0.9233	92.33%
CYP2C19 inhibition	-	0.9043	90.43%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.9167	91.67%
CYP2C8 inhibition	-	0.8644	86.44%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9673	96.73%
Skin irritation	-	0.7690	76.90%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4061	40.61%
Micronuclear	+	0.9900	99.00%
Hepatotoxicity	+	0.6165	61.65%
skin sensitisation	-	0.8355	83.55%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5286	52.86%
Acute Oral Toxicity (c)	III	0.6410	64.10%
Estrogen receptor binding	+	0.7592	75.92%
Androgen receptor binding	+	0.9034	90.34%
Thyroid receptor binding	+	0.6330	63.30%
Glucocorticoid receptor binding	-	0.5656	56.56%
Aromatase binding	+	0.7474	74.74%
PPAR gamma	+	0.6023	60.23%
Honey bee toxicity	-	0.7647	76.47%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.6150	61.50%

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	97.06%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.99%	95.93%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	95.18%	80.33%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	90.58%	100.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.25%	94.01%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.19%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.14%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.71%	97.09%
CHEMBL3891	P07384	Calpain 1	83.61%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.08%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6176
• LOTUS: LTS0011908
• wikiData: Q409648