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Substance Name: Caffeine monohydrate
RN: 5743-12-4
UNII: 9T65I06326
InChIKey: LCHGOKZNRDAXEK-UHFFFAOYSA-N

Molecular Formula

  • C8-H10-N4-O2.H2-O

Molecular Weight

  • 212.208
 
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Names and Synonyms

Name of Substance

  • Caffeine monohydrate

Synonyms

  • 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrate
  • UNII-9T65I06326

Systematic Name

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrate

Registry Numbers

CAS Registry Number

  • 5743-12-4

FDA UNII

  • 9T65I06326

System Generated Number

  • 0005743124

Molecular Formulas

Molecular Formula

  • C8-H10-N4-O2.H2-O

Molecular Formula Fragments

  • C8-H10-N4-O2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2

InChIKey

LCHGOKZNRDAXEK-UHFFFAOYSA-N

Smiles

n1(c(=O)c2n(cnc2n(c1=O)C)C)C.O