[(2R,3S,4R,5S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

Details

• Internal ID: d36d6d71-ccd2-4ded-b6fa-63b36a83b711
• Taxonomy: Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates
• IUPAC Name: [(2R,3S,4R,5S)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9+/m1/s1
• InChI Key: RQFCJASXJCIDSX-BDXYJKHTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₅O₈P
• Molecular Weight: 363.22 g/mol
• Exact Mass: 363.05799942 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -4.30
• Atomic LogP (AlogP): -2.57
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5484	54.84%
Caco-2	-	0.9372	93.72%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4717	47.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9385	93.85%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9034	90.34%
P-glycoprotein inhibitior	-	0.8123	81.23%
P-glycoprotein substrate	-	0.7926	79.26%
CYP3A4 substrate	+	0.5265	52.65%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8730	87.30%
CYP3A4 inhibition	-	0.9525	95.25%
CYP2C9 inhibition	-	0.9285	92.85%
CYP2C19 inhibition	-	0.9266	92.66%
CYP2D6 inhibition	-	0.9140	91.40%
CYP1A2 inhibition	-	0.8702	87.02%
CYP2C8 inhibition	-	0.8644	86.44%
CYP inhibitory promiscuity	-	0.9855	98.55%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5225	52.25%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9609	96.09%
Skin irritation	-	0.7638	76.38%
Skin corrosion	-	0.9262	92.62%
Ames mutagenesis	-	0.6245	62.45%
Human Ether-a-go-go-Related Gene inhibition	-	0.7800	78.00%
Micronuclear	+	0.9900	99.00%
Hepatotoxicity	+	0.6723	67.23%
skin sensitisation	-	0.8440	84.40%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.7861	78.61%
Acute Oral Toxicity (c)	III	0.5893	58.93%
Estrogen receptor binding	+	0.6349	63.49%
Androgen receptor binding	+	0.5217	52.17%
Thyroid receptor binding	+	0.5765	57.65%
Glucocorticoid receptor binding	-	0.4800	48.00%
Aromatase binding	+	0.8719	87.19%
PPAR gamma	+	0.6294	62.94%
Honey bee toxicity	-	0.7848	78.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.4274	42.74%

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	97.83%	96.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	96.30%	80.33%
CHEMBL226	P30542	Adenosine A1 receptor	95.30%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	93.95%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.65%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.44%	94.00%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	87.27%	94.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.99%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.46%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL5957	P21589	5'-nucleotidase	82.10%	97.78%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.69%	89.34%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.33%	88.84%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9909317
• LOTUS: LTS0158364
• wikiData: Q105243296