6-propylsulfanyl-7H-purin-2-amine 5069-80-7

Details:

Identification and Related Records
【Name】
6-(propylsulfanyl)-5H-purin-2-amine
【Iupac name】
6-propylsulfanyl-7H-purin-2-amine
【CAS Registry number】
5069-80-7
【Synonyms】
6-propylsulfanyl-7H-purin-2-amine
AC1MY2H3
Purine, 2-amino-6-(propylthio)-
NSC34476
NSC-34476
5069-80-7
【Molecular Formula】
C8H11N5S (Products with the same molecular formula)
【Molecular Weight】
209.2714
【Inchi】
InChI=1/C8H11N5S/c1-2-3-14-7-5-6(11-4-10-5)12-8(9)13-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12)
【Canonical SMILES】
CCCSC1=NC(=NC2=C1NC=N2)N
【MOL File】
5069-80-7.mol
Chemical and Physical Properties
【Density】
1.56g/cm3
【Boiling Point】
362.4°C at 760 mmHg
【Refractive Index】
1.78
【Flash Point】
173°C
【Computed Properties】
Molecular Weight:209.27144 [g/mol]
Molecular Formula:C8H11N5S
XLogP3:1.2
H-Bond Donor:2
H-Bond Acceptor:1
Rotatable Bond Count:3
Tautomer Count:9
Exact Mass:209.073516
MonoIsotopic Mass:209.073516
Topological Polar Surface Area:106
Heavy Atom Count:14
Formal Charge:0
Complexity:191
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:1
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:19