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Chemical Product CAS:10001-52-22,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(9H-purin-6-ylthio)-

CAS:10001-52-2
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(9H-purin-6-ylthio)-

  • CAS No:

    10001-52-2
  • Name:

    2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(9H-purin-6-ylthio)-
  • Molecular Formula:

    C11H10 N6 O3 S
  • Molecular Weight:

    306.3005
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2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(9 ( CASNO:10001-52-2 )

Identification and Related Records
Name:
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(9H-purin-6-ylthio)-
CAS Registry number:
10001-52-2
Iupac name:
5-ethyl-5-(7H-purin-6-ylsulfanyl)-1,3-diazinane-2,4,6-trione
Synonyms:
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-ethyl-5-(1H-purin-6-ylthio)- (9CI)
Barbituric acid, 5-ethyl-5-(purin-6-ylthio)-(7CI)
NSC 84504
Molecular Formula:
C11H10 N6 O3 S
Molecular Weight:
306.3005
Inchi:
InChI=1/C11H10N6O3S/c1-2-11(8(18)16-10(20)17-9(11)19)21-7-5-6(13-3-12-5)14-4-15-7/h3-5H,2H2,1H3,(H2,16,17,18,19,20)
Canonical SMILES:
CCC1(C(=O)NC(=O)NC1=O)SC2=NC=NC3=C2NC=N3
Chemical and Physical Properties
Density:
1.87g/cm3
Boiling Point:
°Cat760mmHg
Refractive Index:
1.877
Flash Point:
°C
Computed Properties:
Molecular Weight:306.3005 [g/mol]
Molecular Formula:C11H10N6O3S
XLogP3-AA:0.4
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:3
Tautomer Count:20
Exact Mass:306.053509
MonoIsotopic Mass:306.053509
Topological Polar Surface Area:155
Heavy Atom Count:21
Formal Charge:0
Complexity:467
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:3
Feature 3D Cation Count:2
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:3
Effective Rotor Count:3.6
Conformer Sampling RMSD:0.6
CID Conformer Count:11
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