3-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5H-imidazo[4,5-d]triazin-4-one

Details

• Internal ID: 260c1a44-15d3-45d6-93fc-99b306e7e113
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 3-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5H-imidazo[4,5-d]triazin-4-one
• InChI: InChI=1S/C10H13N5O6/c16-1-3-5(17)6(18)7(19)10(21-3)15-9(20)4-8(13-14-15)12-2-11-4/h2-3,5-7,10,16-19H,1H2,(H,11,12)/t3?,5-,6+,7-,10-/m1/s1
• InChI Key: PYDYQIZPDUHKRL-HQFWVWBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₅O₆
• Molecular Weight: 299.24 g/mol
• Exact Mass: 299.08658315 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -3.51
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7472	74.72%
Caco-2	-	0.9385	93.85%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5804	58.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9062	90.62%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8566	85.66%
BSEP inhibitior	-	0.9607	96.07%
P-glycoprotein inhibitior	-	0.8927	89.27%
P-glycoprotein substrate	-	0.8970	89.70%
CYP3A4 substrate	+	0.5413	54.13%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	-	0.8119	81.19%
CYP2C9 inhibition	-	0.8618	86.18%
CYP2C19 inhibition	-	0.8511	85.11%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.7893	78.93%
CYP2C8 inhibition	-	0.8913	89.13%
CYP inhibitory promiscuity	-	0.7723	77.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6568	65.68%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9490	94.90%
Skin irritation	-	0.7939	79.39%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5470	54.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6929	69.29%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	-	0.5374	53.74%
skin sensitisation	-	0.8664	86.64%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8075	80.75%
Acute Oral Toxicity (c)	III	0.6414	64.14%
Estrogen receptor binding	-	0.5279	52.79%
Androgen receptor binding	-	0.5230	52.30%
Thyroid receptor binding	+	0.5369	53.69%
Glucocorticoid receptor binding	+	0.5997	59.97%
Aromatase binding	+	0.8008	80.08%
PPAR gamma	+	0.6131	61.31%
Honey bee toxicity	-	0.8769	87.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.5726	57.26%

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	96.07%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.74%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.66%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.04%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.42%	95.56%
CHEMBL3589	P55263	Adenosine kinase	83.17%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.83%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.81%	95.93%
CHEMBL255	P29275	Adenosine A2b receptor	81.40%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.67%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591117
• LOTUS: LTS0047644
• wikiData: Q105216545