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[[(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID de4c0a50-b563-456b-8d5e-6a9b634aca9b
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine nucleotide sugars
IUPAC Name [[(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9-,10-,11+,12-,13-,16-,17+/m0/s1
InChI Key KMSFWBYFWSKGGR-MIFCCBMHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H27N5O16P2
Molecular Weight 619.40 g/mol
Exact Mass 619.09280379 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP -6.80
Atomic LogP (AlogP) -4.56
H-Bond Acceptor 19
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [[(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6853 68.53%
Caco-2 - 0.8886 88.86%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Lysosomes 0.3490 34.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9250 92.50%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6011 60.11%
P-glycoprotein inhibitior - 0.4591 45.91%
P-glycoprotein substrate - 0.5410 54.10%
CYP3A4 substrate + 0.6170 61.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8659 86.59%
CYP3A4 inhibition - 0.7063 70.63%
CYP2C9 inhibition - 0.9034 90.34%
CYP2C19 inhibition - 0.9032 90.32%
CYP2D6 inhibition - 0.8796 87.96%
CYP1A2 inhibition - 0.8596 85.96%
CYP2C8 inhibition + 0.4548 45.48%
CYP inhibitory promiscuity - 0.8889 88.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5163 51.63%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9346 93.46%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6771 67.71%
Micronuclear + 1.0000 100.00%
Hepatotoxicity - 0.7433 74.33%
skin sensitisation - 0.8443 84.43%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.8353 83.53%
Acute Oral Toxicity (c) II 0.4373 43.73%
Estrogen receptor binding + 0.6807 68.07%
Androgen receptor binding + 0.7118 71.18%
Thyroid receptor binding + 0.5425 54.25%
Glucocorticoid receptor binding + 0.5531 55.31%
Aromatase binding + 0.6767 67.67%
PPAR gamma + 0.6514 65.14%
Honey bee toxicity - 0.7053 70.53%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.5341 53.41%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.01% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.78% 83.82%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 98.26% 80.33%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 95.75% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 90.09% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 89.64% 90.17%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 87.18% 96.67%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.07% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.91% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.86% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.76% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.72% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.74% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.75% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.65% 99.23%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.48% 92.86%
CHEMBL3891 P07384 Calpain 1 82.27% 93.04%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.94% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.09% 97.09%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.09% 95.48%
CHEMBL2581 P07339 Cathepsin D 80.34% 98.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.32% 82.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.13% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163042805
LOTUS LTS0195442
wikiData Q105143175