(R)-dyphylline

Details

• Internal ID: 9b3322d3-e959-4024-af6d-be946de63a0b
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines
• IUPAC Name: 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
• SMILES (Canonical): CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
• SMILES (Isomeric): CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C[C@H](CO)O
• InChI: InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m1/s1
• InChI Key: KSCFJBIXMNOVSH-ZCFIWIBFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄N₄O₄
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.10150494 g/mol
• Topological Polar Surface Area (TPSA): 98.90 Ų
• XlogP: -1.80

Synonyms

• Diprophylline, (R)-
• (R)-diprophylline
• 16566ZJY6A
• 72376-78-4
• UNII-16566ZJY6A
• CHEBI:59846
• 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
• [(2R)-1,2-dihydroxy-3-propyl]thiophyllin
• 7-[(2R)-2,3-dihydroxypropyl]theophylline
• 1H-Purine-2,6-dione, 7-((2R)-2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-
• 1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-, (R)-
• 1,3-dimethyl-7-[(2R)-2,3-dihydroxypropyl]xanthine
• 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethylxanthine
• 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
• 7-[(2R)-2,3-dihydroxypropyl]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
• NCGC00016455-01
• CAS-479-18-5
• CHEMBL1488819
• DTXSID601333230
• NCGC00018099-01
• NCGC00018099-07
• PD132777
• A827387
• Q27126922
• 7-[(2R)-2,3-bis(oxidanyl)propyl]-1,3-dimethyl-purine-2,6-dione

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	7.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.05%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.51%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.01%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.10%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.43%	89.34%

Plants that contains it

• Cleistanthus collinus
• Haplophyllum patavinum
• Haplophyllum tuberculatum
• Phyllanthus oligospermus

Cross-Links

• PubChem: 688353
• LOTUS: LTS0082144
• wikiData: Q27126922