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Adenosine 5'-(hexahydrogen pentaphosphate)

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 9ef094dd-2b32-45a1-9ecd-571baff922c4
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside polyphosphates
IUPAC Name [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChI Key WYJWVZZCMBUPSP-KQYNXXCUSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C10H18N5O19P5
Molecular Weight 667.14 g/mol
Exact Mass 666.92840835 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP -7.90
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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Pppppa
14535-90-1
Adenosine 5'-(hexahydrogen pentaphosphate)
CHEBI:40096
RefChem:109725
(((((((((((2S,3R,4S,5S)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)phosphonic acid
ADENOSINE-5'-PENTAPHOSPHATE
5'-o-[hydroxy({hydroxy[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]phosphoryl}oxy)phosphoryl]adenosine
5'-O-[(S)-hydroxy{[(R)-hydroxy{[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]oxy}phosphoryl]oxy}phosphoryl]adenosine
5FA
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Adenosine 5'-(hexahydrogen pentaphosphate)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7073 70.73%
Caco-2 - 0.8677 86.77%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3563 35.63%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.9486 94.86%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4608 46.08%
P-glycoprotein inhibitior + 0.6295 62.95%
P-glycoprotein substrate - 0.7769 77.69%
CYP3A4 substrate + 0.5348 53.48%
CYP2C9 substrate - 0.8110 81.10%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.9375 93.75%
CYP2C9 inhibition - 0.9403 94.03%
CYP2C19 inhibition - 0.9352 93.52%
CYP2D6 inhibition - 0.9005 90.05%
CYP1A2 inhibition - 0.8908 89.08%
CYP2C8 inhibition - 0.6948 69.48%
CYP inhibitory promiscuity - 0.9760 97.60%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5574 55.74%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.7587 75.87%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7337 73.37%
Micronuclear + 1.0000 100.00%
Hepatotoxicity - 0.5611 56.11%
skin sensitisation - 0.8398 83.98%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7286 72.86%
Acute Oral Toxicity (c) III 0.6405 64.05%
Estrogen receptor binding + 0.6529 65.29%
Androgen receptor binding + 0.8665 86.65%
Thyroid receptor binding + 0.5785 57.85%
Glucocorticoid receptor binding + 0.5976 59.76%
Aromatase binding + 0.7401 74.01%
PPAR gamma + 0.5739 57.39%
Honey bee toxicity - 0.7306 73.06%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.6008 60.08%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293235 P02545 Prelamin-A/C 5 nM
 Potency
 via Super-PRED
CHEMBL4315 P47900 Purinergic receptor P2Y1 150 nM
 EC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 98.64% 80.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 94.26% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 92.82% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 91.63% 94.73%
CHEMBL2243 O00519 Anandamide amidohydrolase 88.80% 97.53%
CHEMBL226 P30542 Adenosine A1 receptor 87.05% 95.93%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 84.80% 95.48%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 84.54% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.99% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.33% 86.33%
CHEMBL2094108 P49354 Protein farnesyltransferase 83.24% 97.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.39% 89.00%
CHEMBL3891 P07384 Calpain 1 82.28% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL5957 P21589 5'-nucleotidase 81.77% 97.78%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.70% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.83% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.40% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 193491
LOTUS LTS0119453
wikiData Q27093688