Acefylline piperazineProduct ingredient for Acefylline
- Name
- Acefylline piperazine
- Drug Entry
- Acefylline
- Accession Number
- DBSALT002522
- Structure
Structure for Acefylline piperazine (DBSALT002522)
- Synonyms
- Acefilina piperazina / Acefylline piperazine / Acefyllinum piperazinum
- UNII
- 12I91IOS6Z
- CAS Number
- 18833-13-1
- Weight
- Average: 2508.59
Monoisotopic: 2507.152426854 - Chemical Formula
- C100H150N46O32
- InChI Key
- IUKJNIOSXCPLLP-UHFFFAOYSA-N
- InChI
- InChI=1S/8C9H10N4O4.7C4H10N2/c8*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;7*1-2-6-4-3-5-1/h8*4H,3H2,1-2H3,(H,14,15);7*5-6H,1-4H2
- IUPAC Name
- octakis(2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid); heptakis(piperazine)
- SMILES
- C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.C1CNCCN1.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O.CN1C2=C(N(CC(O)=O)C=N2)C(=O)N(C)C1=O
- External Links
- ChemSpider
- 34988785
- Wikipedia
- Acefylline_piperazine
- Predicted Properties
Property Value Source Water Solubility 14.7 mg/mL ALOGPS logP -0.8 ALOGPS logP -1.1 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 3.26 Chemaxon pKa (Strongest Basic) -1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 95.74 Å2 Chemaxon Rotatable Bond Count 16 Chemaxon Refractivity 55.92 m3·mol-1 Chemaxon Polarizability 21.96 Å3 Chemaxon Number of Rings 23 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon