CAS No.: 69975-86-6 — Doxofylline (多索茶碱)

1. Primary Information

English name:	Doxofylline
CAS No.:	69975-86-6
Molecular formula:	C₁₁H₁₄N₄O₄
Molecular weight:	266.25 g/mol
SMILES:	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3
Structural class:
Other identifiers:	2-(7'-theophyllinemethyl)1,3-dioxolane doxofylline doxophylline TMDO

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	250mg	HPLC≥98%	144	2-8℃	in stock	-
Kehua Intelligence	1g	99%	19	2-8℃	in stock	-
Kehua Intelligence	5g	99%	47	2-8℃	in stock	-
Kehua Intelligence	25g	99%	153	2-8℃	in stock	-
Kehua Intelligence	100g	99%	422	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 33 35 0 0 0 0 0 0 0999 V2000 3.1326 -0.7290 -0.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9114 1.2294 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 2.2681 0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 0.4145 -0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -0.5586 0.6955 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -1.0369 -0.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 1.3633 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -2.3182 0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 0.1817 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 0.4907 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -0.0553 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -1.1525 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -0.8100 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 0.6299 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.2958 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -1.9250 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2157 0.2504 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 -2.2356 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 2.6972 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 1.0893 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -0.4332 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 1.0891 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0182 -1.3493 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 -1.3465 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9277 0.7677 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0046 1.1070 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -2.5779 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -1.9876 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 -2.8335 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9915 -2.8142 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 3.4931 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 2.7880 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2981 2.8075 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

4.2 InChI

InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

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)

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)