Cytidine Diphosphate

Details

• Internal ID: de17793d-f908-4b4e-9ddd-72e706bf77fa
• Taxonomy: Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine ribonucleotides > Pyrimidine ribonucleoside diphosphates
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• InChI: InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChI Key: ZWIADYZPOWUWEW-XVFCMESISA-N
• Popularity: 910 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₅N₃O₁₁P₂
• Molecular Weight: 403.18 g/mol
• Exact Mass: 403.01818230 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -2.33
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

• cytidine-5'-diphosphate
• Cytidine diphosphate
• 63-38-7
• Cytidine 5'-(trihydrogen diphosphate)
• 5'-CDP
• Cytidine coenzyme
• Cytidine 5'-pyrophosphate
• CDP
• Cytidine 5'-diphosphoric acid
• Cytidine 5'-pyrophosphoric acid
• Sulbactum sodium
• cytidine-diphosphate
• BRN 0063920
• Cytidine pyrophosphate
• CYTIDINE, 5'-(TRIHYDROGEN PYROPHOSPHATE)
• 34393-59-4
• 1ZH821MXU5
• CHEMBL425252
• CHEBI:17239
• [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• Cytidine 5'-(trihydrogen pyrophosphate)
• 54394-90-0
• ((2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphate
• 102601-46-7
• CYTIDINE 5/'-DIPHOSPHATE, PERIODATEOXIDIZ ED SODIUM
• EINECS 200-557-1
• UNII-1ZH821MXU5
• CDP Sodium Salt
• Cytidine 5 -diphosphate
• [3h]cytidine diphosphate
• bmse000272
• Cytidine 5''-pyrophosphate
• 4-25-00-03675 (Beilstein Handbook Reference)
• Cytidine pyrophosphate (6CI)
• SCHEMBL154172
• Cytidine 5''-diphosphoric acid
• Cytidine diphosphate sodium salt
• SCHEMBL20609277
• 5''-CDP
• DTXSID501014481
• Cytidine5'-(trihydrogendiphosphate)
• BDBM50194153
• Cytidine5'-(trihydrogen diphosphate)
• AKOS016010110
• DB04555
• cytidine 5''-(trihydrogen diphosphate)
• cytidine, 5'-(trihydrogen diphosphate)
• AS-11807
• Cytidine, 5''-(trihydrogen pyrophosphate)
• Cytidine 5'-(trihydrogen diphosphate) (9CI)
• C00112
• C16128
• Cytidine 5'-(trihydrogen pyrophosphate) (8CI)
• Cytidine, mono(trihydrogen diphosphate) (ester)
• Cytidine-5 inverted exclamation marka-diphosphate
• A834354
• Q416847
• Cytidine 5'-(trihydrogen diphosphate-P-32P) (9CI)
• CYTIDINE 5-DIPHOSPHATE, PERIODATEOXIDIZ ED SODIUM
• 689C62C2-5E68-4D32-9718-800937EE9942
• [({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid
• [[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxyphosphonic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8206	82.06%
Caco-2	-	0.9289	92.89%
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	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9059	90.59%
P-glycoprotein inhibitior	-	0.8025	80.25%
P-glycoprotein substrate	-	0.9236	92.36%
CYP3A4 substrate	+	0.5235	52.35%
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	-	0.8962	89.62%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5218	52.18%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9801	98.01%
Skin irritation	-	0.7690	76.90%
Skin corrosion	-	0.9278	92.78%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5583	55.83%
Micronuclear	+	0.9900	99.00%
Hepatotoxicity	+	0.6208	62.08%
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	+	0.4576	45.76%
Acute Oral Toxicity (c)	III	0.6410	64.10%
Estrogen receptor binding	+	0.7141	71.41%
Androgen receptor binding	+	0.8877	88.77%
Thyroid receptor binding	+	0.6363	63.63%
Glucocorticoid receptor binding	-	0.5734	57.34%
Aromatase binding	+	0.6074	60.74%
PPAR gamma	+	0.6016	60.16%
Honey bee toxicity	-	0.7642	76.42%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
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
CHEMBL226	P30542	Adenosine A1 receptor	97.57%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	95.05%	80.33%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	90.16%	100.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.32%	94.01%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.90%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.14%	94.73%
CHEMBL3891	P07384	Calpain 1	83.61%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6132
• LOTUS: LTS0158547
• wikiData: Q416847