3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione

C₉H₁₂N₄O₂CAS 55242-64-3208.22 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₉H₁₂N₄O₂
Molar mass: 208.22 g/mol
Exact mass: 208.0960 Da
Melting point: 250–252 °C
logP: 0.25Crippen estimate
Polar surface area: 72.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

55242-64-3

SMILES

CCCn1cnc2c1c(O)nc(=O)n2C

InChIKey

MHNVSFOURBQRPK-UHFFFAOYSA-N

InChI

InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)

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-3-methyl-7-propyl-
3-Methyl-7-propylxanthine
3-Methyl-7-n-propylxanthine
3-Methyl-7-propylpurine-2,6-dione
3-Methyl-7-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Work with 3,7-Dihydro-3-methyl-7-propyl-1H-purine-2,6-dione

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

Theobromine83-67-063 % similar 3-Methylxanthine1076-22-846 % similar Etofylline519-37-942 % similar 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1H-purine-2,6-dione666816-98-440 % similar Proxyphylline603-00-938 % similar Pentifylline1028-33-736 % similar Acefylline652-37-936 % similar 1,3-Dipropyl-7-methylxanthine31542-63-935 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(6-Nitropyridin-3-yl)piperazine775288-71-6 4-(5-Nitropyridin-2-yl)piperazine82205-58-1 3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione832-66-6

Elsewhere

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