1-(2,3-Dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

CAS Registry Number®

13460-96-3
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CAS Name

1-(2,3-Dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione

Molecular Formula

C10H14N4O4

Molecular Mass

254.24

Cite this Page

1-(2,3-Dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=13460-96-3 (retrieved 2024-04-27) (CAS RN: 13460-96-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C10H14N4O4/c1-12-5-11-8-7(12)9(17)14(3-6(16)4-15)10(18)13(8)2/h5-6,15-16H,3-4H2,1-2H3

InChIKey

InChIKey=RRBSZTYIWIHPST-UHFFFAOYSA-N

SMILES

O=C1C2=C(N(C)C(=O)N1CC(CO)O)N=CN2C

Canonical SMILES

O=C1C2=C(N=CN2C)N(C(=O)N1CC(O)CO)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 1-(2,3-dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-
  • Theobromine, 1-(2,3-dihydroxypropyl)-
  • 1-(2,3-Dihydroxypropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione
  • 1-(2,3-Dihydroxypropyl)theobromine
  • Theocardine

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