8,8'-pentane-1,5-diylbis(1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione) 5426-92-6

Details:

【Name】
8,8'-pentane-1,5-diylbis(1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
【CAS Registry number】
5426-92-6
【Synonyms】
8,8'
-pentane-1,5-diylbis(1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione)
NSC14412
AC1L5DWA
AC1Q6KCC
AR-1H4158
NSC-14412
8-[5-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)pentyl]-1,3-dimethyl-7H-purine-2,6-dione
【Molecular Formula】
C19H24N8O4 (Products with the same molecular formula)
【Molecular Weight】
428.4451
【Inchi】
InChI=1/C19H24N8O4/c1-24-14-12(16(28)26(3)18(24)30)20-10(22-14)8-6-5-7-9-11-21-13-15(23-11)25(2)19(31)27(4)17(13)29/h5-9H2,1-4H3,(H,20,22)(H,21,23)
【Canonical SMILES】
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCCCC3=NC4=C(N3)C(=O)N(C(=O)N4C)C
【MOL File】
5426-92-6.mol
Chemical and Physical Properties
【Density】
1.43g/cm3
【Boiling Point】
796.5°C at 760 mmHg
【Refractive Index】
1.64
【Flash Point】
435.5°C
【Computed Properties】
Molecular Weight:428.44506 [g/mol]
Molecular Formula:C19H24N8O4
XLogP3-AA:0.9
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:6
Tautomer Count:28
Exact Mass:428.192051
MonoIsotopic Mass:428.192051
Topological Polar Surface Area:139
Heavy Atom Count:31
Formal Charge:0
Complexity:716
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:4
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:246