CAS No.: 58-55-9 — Theophylline (茶碱)

1. Primary Information

English name:	Theophylline
CAS No.:	58-55-9
Molecular formula:	C₇H₈N₄O₂
Molecular weight:	180.16 g/mol
SMILES:	CN1C2=C(C(=O)N(C1=O)C)NC=N2
Structural class:
Other identifiers:	1,3 Dimethylxanthine 1,3-Dimethylxanthine 3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione Accurbron Aerobin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	HPLC≥98%	80	Buy now	2-8℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	30	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 21 22 0 0 0 0 0 0 0999 V2000 -0.4586 2.7181 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -1.5249 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -1.4090 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 0.6039 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 1.2470 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 -0.9780 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -0.5796 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 0.7838 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 1.4926 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -0.8370 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -2.8565 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8288 1.1905 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 0.1491 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 2.2150 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -3.1483 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -3.3753 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5853 -3.1481 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 2.2826 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 0.8410 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 0.8410 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 0.2409 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

1,3-dimethyl-7H-purine-2,6-dione

4.2 InChI

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

4.3 InChIKey

ZFXYFBGIUFBOJW-UHFFFAOYSA-N

4.4 Canonical SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.81708 -1.19098 0 0
M  V30 2 N -1.81708 -0.190983 0 0
M  V30 3 C -0.951057 0.309017 0 0
M  V30 4 C -0.951057 1.30902 0 0
M  V30 5 C -1.81708 1.80902 0 0
M  V30 6 O -1.81708 2.80902 0 0
M  V30 7 N -2.68311 1.30902 0 0
M  V30 8 C -2.68311 0.309017 0 0
M  V30 9 O -3.54913 -0.190983 0 0
M  V30 10 C -3.54913 1.80902 0 0
M  V30 11 N 1.11022e-16 1.61803 0 0
M  V30 12 C 0.587785 0.809017 0 0
M  V30 13 N 0 0 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 8
M  V30 3 1 2 3
M  V30 4 1 3 13
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 11
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 10 1 7 8
M  V30 11 1 7 10
M  V30 12 2 8 9
M  V30 13 1 11 12
M  V30 14 2 12 13
M  V30 END BOND
M  V30 END CTAB
M  END

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)