1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one

CAS Registry Number®

4869-70-9

CAS Name

1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one

Molecular Formula

C12H18N4OS2

Molecular Mass

298.43

Cite this Page

1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4869-70-9 (retrieved 2024-12-29) (CAS RN: 4869-70-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C12H18N4OS2/c1-4-5-6-7-19-11-13-8-9(14-11)15(2)12(18)16(3)10(8)17/h4-7H2,1-3H3,(H,13,14)

InChIKey

InChIKey=AYOOHXCZCYWXBB-UHFFFAOYSA-N

SMILES

O=C1C2=C(N(C)C(=S)N1C)N=C(SCCCCC)N2

Canonical SMILES

O=C1C=2NC(=NC2N(C(=S)N1C)C)SCCCCC

Other Names for this Substance

  • 6H-Purin-6-one, 1,2,3,9-tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-
  • Theophylline, 8-(pentylthio)-2-thio-
  • 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one
  • NSC 95892
  • 1,3-Dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one

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