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CAS 117490-40-1 Theobromine-D6 molecular structure lightbox
CAS RN: 117490-40-1

Theobromine-D6

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Batchno.20250205 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS117490-40-1
  • Purity/Analytical Methods: >99.0%
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117490-40-1 / 3,7-bis(trideuteriomethyl)purine-2,6-dione

3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione | RefChem:272580 | Theobromine-d6

Standard CAS: 117490-40-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117490-40-1
Multi CAS
Yes
Molecular Formula
C7H8N4O2
Molecular Weight
186.200000
Exact Mass
186.102386
SMILES
[2H]C([2H])([2H])N1C=NC2=C1C(=O)NC(=O)N2C([2H])([2H])[2H]
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/i1D3,2D3
InChIKey
YAPQBXQYLJRXSA-WFGJKAKNSA-N
Synonyms
3,7-Dihydro-3,7-di(methyl-d3)-1H-purine-2,6-dione RefChem:272580 Theobromine-d6 3,7-bis(trideuteriomethyl)purine-2,6-dione 3,7-Dimethylxanthine-d6

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.29
H-bond acceptors
5
H-bond donors
1
Molar refractivity
46.58
TPSA
72.68

LogP / Solubility

WLOGP
-1.04
MLOGP
-0.92
XLogP3
-0.8
Consensus LogP
-0.92
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.03
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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