3-[(2R,3R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroimidazo[4,5-d]triazine-4,6-dione

Details

• Internal ID: d813493a-fc81-40d8-9a65-342ed9f8b024
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
• IUPAC Name: 3-[(2R,3R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,7-dihydroimidazo[4,5-d]triazine-4,6-dione
• InChI: InChI=1S/C10H13N5O7/c16-1-2-4(17)5(18)6(19)9(22-2)15-8(20)3-7(13-14-15)12-10(21)11-3/h2,4-6,9,16-19H,1H2,(H2,11,12,21)/t2?,4?,5-,6+,9+/m0/s1
• InChI Key: VSJLOSHYLAZFPD-BHLXKWOMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₅O₇
• Molecular Weight: 315.24 g/mol
• Exact Mass: 315.08149777 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -4.22
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6939	69.39%
Caco-2	-	0.9478	94.78%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5924	59.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9095	90.95%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8816	88.16%
BSEP inhibitior	-	0.9413	94.13%
P-glycoprotein inhibitior	-	0.8781	87.81%
P-glycoprotein substrate	-	0.8536	85.36%
CYP3A4 substrate	+	0.5107	51.07%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.8703	87.03%
CYP2C9 inhibition	-	0.9048	90.48%
CYP2C19 inhibition	-	0.8920	89.20%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8124	81.24%
CYP2C8 inhibition	-	0.9168	91.68%
CYP inhibitory promiscuity	-	0.9623	96.23%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6435	64.35%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9629	96.29%
Skin irritation	-	0.7857	78.57%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7306	73.06%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.5054	50.54%
skin sensitisation	-	0.8621	86.21%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4905	49.05%
Acute Oral Toxicity (c)	III	0.6411	64.11%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5536	55.36%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6063	60.63%
Aromatase binding	+	0.7072	70.72%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.4725	47.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	96.66%	98.59%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.70%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	90.06%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.30%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.72%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	86.86%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.55%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	84.68%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.83%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.48%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.70%	94.45%
CHEMBL1781	P11387	DNA topoisomerase I	81.48%	97.00%
CHEMBL3589	P55263	Adenosine kinase	80.11%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591114
• LOTUS: LTS0101479
• wikiData: Q105292267