1,3-Dimethylxanthine monohydrate

C₇H₁₀N₄O₃CAS 5967-84-0198.18 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₁₀N₄O₃
Molar mass: 198.18 g/mol
Exact mass: 198.0753 Da
Melting point: 270–274 °C
logP: -1.86Crippen estimate
Polar surface area: 104.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin20% of notifiers
H330 Fatal if inhaled20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

5967-84-0

SMILES

Cn1c(=O)c2nc[nH]c2n(C)c1=O.O

InChIKey

INQSMEFCAIHTJG-UHFFFAOYSA-N

InChI

InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2

Weigh it out

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

Names and synonyms

4 names

1H-Purine-2,6-dione, 3,9-dihydro-1,3-dimethyl-, hydrate (1:1)
Theophylline, monohydrate
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, monohydrate
Theopylline monohydrate

Work with 1,3-Dimethylxanthine monohydrate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Theophylline58-55-9Anhydrous Oxtriphylline4499-40-5Salt Englate8000-10-0Salt

Similar compounds

Aminophylline317-34-078 % similar IBMX28822-58-460 % similar Caffeine monohydrate5743-12-449 % similar 8-Chlorotheophylline85-18-748 % similar 1,3-Dimethyluric acid944-73-047 % similar 3-Methylxanthine1076-22-845 % similar 1-Methylxanthine6136-37-445 % similar 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione2879-15-445 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cymoxanil57966-95-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook