Theobromine sodium

CAS Registry Number®

1010-59-9

CAS Name

Theobromine sodium

Molecular Formula

C7H8N4O2.Na

Molecular Mass

203.15

Cite this Page

Theobromine sodium.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1010-59-9 (retrieved 2025-08-16) (CAS RN: 1010-59-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C7H8N4O2.Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h3H,1-2H3,(H,9,12,13);

InChIKey

InChIKey=NHAXKHSVJBVINX-UHFFFAOYSA-N

SMILES

CN1C2=C(C(=O)NC1=O)N(C)C=N2.[Na]

Canonical SMILES

[Na].O=C1NC(=O)N(C=2N=CN(C12)C)C

Other Names for this Substance

  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, sodium salt (1:1)
  • Theobromine, sodium salt
  • 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-, sodium salt
  • Theobromine, sodium deriv.
  • Sodium theobromine

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CAS INSIGHTSTM
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