PlantaeDB Logo
Login Sign-up

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

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

Top
Internal ID 5489947a-4546-4c97-8452-1978c820f228
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside diphosphates
IUPAC Name [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILES (Canonical) C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N.C(C(C(C(C(C=O)O)O)O)O)O
SMILES (Isomeric) C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N.C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O
InChI InChI=1S/C10H15N5O11P2.C6H12O6/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;7-1-3(9)5(11)6(12)4(10)2-8/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);1,3-6,8-12H,2H2/t3-,5-,6-,9-;3-,4-,5-,6-/m11/s1
InChI Key ZQVDLMNWALGJLM-SDPTUDRUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H27N5O17P2
Molecular Weight 623.40 g/mol
Exact Mass 623.08771841 g/mol
Topological Polar Surface Area (TPSA) 367.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -5.83
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5579 55.79%
Caco-2 - 0.9306 93.06%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.3003 30.03%
OATP2B1 inhibitior - 0.8615 86.15%
OATP1B1 inhibitior + 0.9047 90.47%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9406 94.06%
P-glycoprotein inhibitior - 0.6289 62.89%
P-glycoprotein substrate + 0.5167 51.67%
CYP3A4 substrate + 0.6364 63.64%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.8997 89.97%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.9180 91.80%
CYP2D6 inhibition - 0.8908 89.08%
CYP1A2 inhibition - 0.8351 83.51%
CYP2C8 inhibition - 0.6146 61.46%
CYP inhibitory promiscuity - 0.9760 97.60%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4997 49.97%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9662 96.62%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9207 92.07%
Ames mutagenesis - 0.7091 70.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5754 57.54%
Micronuclear + 0.9900 99.00%
Hepatotoxicity - 0.6221 62.21%
skin sensitisation - 0.8305 83.05%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6423 64.23%
Acute Oral Toxicity (c) III 0.5611 56.11%
Estrogen receptor binding + 0.7149 71.49%
Androgen receptor binding + 0.7090 70.90%
Thyroid receptor binding + 0.5657 56.57%
Glucocorticoid receptor binding - 0.5347 53.47%
Aromatase binding + 0.7512 75.12%
PPAR gamma + 0.6157 61.57%
Honey bee toxicity - 0.7573 75.73%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity - 0.6668 66.68%

Targets

Top

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
CHEMBL4040 P28482 MAP kinase ERK2 98.98% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 97.59% 80.33%
CHEMBL3401 O75469 Pregnane X receptor 93.90% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 93.16% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.51% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.64% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.59% 86.92%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.44% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.42% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.63% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.15% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.08% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.06% 93.10%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.18% 97.29%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.79% 100.00%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 82.95% 95.48%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.87% 94.45%
CHEMBL5957 P21589 5'-nucleotidase 82.36% 97.78%
CHEMBL1929 P47989 Xanthine dehydrogenase 81.48% 96.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.76% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.66% 95.89%

Plants that contains it

Top
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

Top
PubChem 135823825
LOTUS LTS0066042
wikiData Q105381774