Phosmidosine

Details

• Internal ID: 66019998-5b44-4ced-853d-38028ced1630
• Taxonomy: Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates
• IUPAC Name: (2S)-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]pyrrolidine-2-carboxamide
• SMILES (Canonical): COP(=O)(NC(=O)C1CCCN1)OCC2C(C(C(O2)N3C4=NC=NC(=C4NC3=O)N)O)O
• SMILES (Isomeric): COP(=O)(NC(=O)[C@@H]1CCCN1)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4NC3=O)N)O)O
• InChI: InChI=1S/C16H24N7O8P/c1-29-32(28,22-14(26)7-3-2-4-18-7)30-5-8-10(24)11(25)15(31-8)23-13-9(21-16(23)27)12(17)19-6-20-13/h6-8,10-11,15,18,24-25H,2-5H2,1H3,(H,21,27)(H2,17,19,20)(H,22,26,28)/t7-,8+,10+,11+,15+,32?/m0/s1
• InChI Key: HBJDRXMCLFRSGN-CRDJCKMPSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄N₇O₈P
• Molecular Weight: 473.38 g/mol
• Exact Mass: 473.14239775 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: -3.50

Synonyms

• 134966-01-1
• (2S)-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]pyrrolidine-2-carboxamide
• SCHEMBL4346112
• DTXSID20928838
• Adenosine, 7,8-dihydro-8-oxo-, 5'-(methyl (2-pyrrolidinylcarbonyl)phosphoramidate), (S)-
• (2S)-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-methoxy-phosphoryl]pyrrolidine-2-carboxamide
• 6-Amino-9-{5-O-[{[hydroxy(pyrrolidin-2-yl)methylidene]amino}(methoxy)phosphoryl]pentofuranosyl}-9H-purin-8-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	99.31%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.15%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.40%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.71%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.06%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.23%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.68%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.44%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.52%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.40%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.74%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.23%	94.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.45%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.93%	99.17%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	83.64%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.37%	90.00%
CHEMBL5028	O14672	ADAM10	82.64%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.28%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.97%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.47%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.35%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.24%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 456511
• LOTUS: LTS0055396
• wikiData: Q82903663