STOCK5S-37163

: Iupac Name：7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione; CAS No.: 851942-08-0; Molecular Weight：438.576; Modify Date.: 2018-07-03 15:10

1. Names and Identifiers

: 1.1 Name; STOCK5S-37163; 1.2 Synonyms; 7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydro-1h-purine-2,6-dione 7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione 7-hexyl-1,3-dimethyl-8-[(4-phenylpiperazinyl)methyl]-1,3,7-trihydropurine-2,6- dione AB01306569-01 AC1MUAKI AKOS001503800 CCG-131959 MCULE-1373315842 MOLPORT-002-639-996 ST51072699 STK599064 ZINC57128922; View all

1.6 Inchi: InChI=1S/C24H34N6O2/c1-4-5-6-10-13-30-20(25-22-21(30)23(31)27(3)24(32)26(22)2)18-28-14-16-29(17-15-28)19-11-8-7-9-12-19/h7-9,11-12H,4-6,10,13-18H2,1-3H3

1.8 Canonical Smiles: CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=CC=CC=C4

1.9 Isomers Smiles: CCCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C4=CC=CC=C4

2. Computational chemical data

Molecular Weight: 438.576g/mol
Molecular Formula: C₂₄H₃₄N₆O₂
Compound Is Canonicalized: True
XLogP3-AA: 3.3
Exact Mass: 438.27432435
Monoisotopic Mass: 438.27432435
Complexity: 646
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 64.9
Heavy Atom Count: 32
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgAAAAAACAjBlwQz8JcMEACoASdydACCgC0nEqAJ2AG4dMiIaCrA2bGUIIhohyLIyGcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==