Acefylline piperazineProduct ingredient for Acefylline

Name
Acefylline piperazine
Drug Entry
Acefylline
Accession Number
DBSALT002522
Structure
Thumb
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
ChemSpider
34988785
Wikipedia
Acefylline_piperazine
Predicted Properties
PropertyValueSource
Water Solubility14.7 mg/mLALOGPS
logP-0.8ALOGPS
logP-1.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area95.74 Å2ChemAxon
Rotatable Bond Count16ChemAxon
Refractivity55.92 m3·mol-1ChemAxon
Polarizability21.96 Å3ChemAxon
Number of Rings23ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon