[5-(2-Amino-6-oxohydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen p hosphate

Details

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Internal ID b41dde0c-50e9-47e5-94e7-d11e9c3f48a7
Taxonomy Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates
IUPAC Name [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES (Canonical) C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
SMILES (Isomeric) C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
InChI InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)
InChI Key RQFCJASXJCIDSX-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14N5O8P
Molecular Weight 363.22 g/mol
Exact Mass 363.05799942 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP -3.50
Atomic LogP (AlogP) -2.57
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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SCHEMBL4361871
SCHEMBL12727827
SCHEMBL20276926
BDBM81822
DTXSID40859135
BCP20449
CAS_6804
NSC_6804
AKOS003368704
AKOS015918500
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of [5-(2-Amino-6-oxohydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen p hosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5484 54.84%
Caco-2 - 0.9372 93.72%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4717 47.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9419 94.19%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9034 90.34%
P-glycoprotein inhibitior - 0.8123 81.23%
P-glycoprotein substrate - 0.7929 79.29%
CYP3A4 substrate + 0.5260 52.60%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.9525 95.25%
CYP2C9 inhibition - 0.9285 92.85%
CYP2C19 inhibition - 0.9266 92.66%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8702 87.02%
CYP2C8 inhibition - 0.8751 87.51%
CYP inhibitory promiscuity - 0.9855 98.55%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5225 52.25%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9609 96.09%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.7145 71.45%
Human Ether-a-go-go-Related Gene inhibition - 0.7800 78.00%
Micronuclear + 0.9900 99.00%
Hepatotoxicity + 0.5814 58.14%
skin sensitisation - 0.8440 84.40%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6934 69.34%
Acute Oral Toxicity (c) III 0.5893 58.93%
Estrogen receptor binding + 0.6349 63.49%
Androgen receptor binding + 0.5217 52.17%
Thyroid receptor binding + 0.5765 57.65%
Glucocorticoid receptor binding - 0.4800 48.00%
Aromatase binding + 0.8719 87.19%
PPAR gamma + 0.6294 62.94%
Honey bee toxicity - 0.7943 79.43%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.4274 42.74%

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 97.72% 96.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 96.30% 80.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.76% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 92.62% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 91.17% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.52% 94.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 88.93% 94.01%
CHEMBL5957 P21589 5'-nucleotidase 86.19% 97.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.17% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.07% 88.84%
CHEMBL4040 P28482 MAP kinase ERK2 85.00% 83.82%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.37% 95.48%
CHEMBL1952 P04818 Thymidylate synthase 82.19% 93.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.11% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.68% 91.11%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.52% 95.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.02% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.14% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.05% 99.17%

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.
Helianthus tuberosus

Cross-Links

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PubChem 135400774
LOTUS LTS0173652
wikiData Q105243299