1-[[(3aR,4R,6R,6aR)-2,4-dihydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl]pyrimidine-2,4-dione

Details

• Internal ID: 64b38f25-3a18-4f06-9b08-a228e4d579de
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydroxypyrimidines
• IUPAC Name: 1-[[(3aR,4R,6R,6aR)-2,4-dihydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl]pyrimidine-2,4-dione
• SMILES (Canonical): C1=CN(C(=O)NC1=O)CC2C3C(C(O2)O)OP(=O)(O3)O
• SMILES (Isomeric): C1=CN(C(=O)NC1=O)C[C@@H]2[C@@H]3[C@H]([C@@H](O2)O)OP(=O)(O3)O
• InChI: InChI=1S/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)3-4-6-7(8(13)17-4)19-20(15,16)18-6/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/t4-,6-,7-,8-/m1/s1
• InChI Key: AFTLDBVPRCDOJK-XVFCMESISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁N₂O₈P
• Molecular Weight: 306.17 g/mol
• Exact Mass: 306.02530231 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -3.00

Synonyms

There are no found synonyms.

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
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.01%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.14%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.97%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.85%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%

Plants that contains it

• Cicer arietinum

Cross-Links

• PubChem: 163188868
• LOTUS: LTS0083926
• wikiData: Q104911560