CAS No.: 2309-49-1 — 1,3,7,9-Tetramethyluric acid (四甲尿酸)

1. Primary Information

English name:	1,3,7,9-Tetramethyluric acid
CAS No.:	2309-49-1
Molecular formula:	C₉H₁₂N₄O₃
Molecular weight:	224.22 g/mol
SMILES:	CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C
Structural class:
Other identifiers:	1,3,7,9-tetramethyluric acid tetramethyluric acid theacrine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	99%	36	RT	in stock	-
Kehua Intelligence	1g	99%	92	RT	in stock	-
Kehua Intelligence	5g	99%	280	RT	in stock	-
Kehua Intelligence	25g	99%	960	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 28 29 0 0 0 0 0 0 0999 V2000 3.7234 0.0589 0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 2.6862 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 -1.3647 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -1.1099 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 1.1423 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.4034 -0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 0.6718 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.6809 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 0.6612 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 0.0364 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 1.4593 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -0.7524 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -2.4555 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 2.5325 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -2.8604 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 1.3785 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -2.4413 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -2.9788 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 -2.9743 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 3.0163 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 2.6193 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 3.0200 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -3.2198 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -3.2720 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -3.2258 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.1257 -0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 2.4628 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 1.0302 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,3,7,9-tetramethylpurine-2,6,8-trione

4.2 InChI

InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

4.3 InChIKey

QGDOQULISIQFHQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)