chempirical

Paraxanthine

C7H8N4O2CAS 611-59-6180.17 g/mol

Open in Covalent MOL file
NHONNNO
Phenol

Properties

Molecular formula
C7H8N4O2
Molar mass
180.17 g/mol
Exact mass
180.0647 Da
Melting point
297–299 °C
logP
-0.63Crippen estimate
Polar surface area
72.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
0

Identifiers

CAS number
611-59-6
SMILES
Cn1c(O)nc2ncn(C)c2c1=O
InChIKey
QUNWUDVFRNGTCO-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-
  • 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione
  • 1,7-Dimethylxanthine
  • NSC 400018
  • 1,7-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Work with Paraxanthine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Caffeine58-08-253 % similar 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)5743-12-449 % similar 2,6-Dichloro-7-methyl-7H-purine2273-93-048 % similar 7-Methylxanthine552-62-546 % similar 1-Methylxanthine6136-37-445 % similar 6-Chloro-3-methyl-2,4(1H,3H)-pyrimidinedione4318-56-336 % similar Etofylline519-37-936 % similar 7-Methyladenine935-69-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Theophylline58-55-9 Theobromine83-67-0

Elsewhere

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