CAS No.: 65-71-4 — Thymine (胸腺嘧啶)

1. Primary Information

English name:	Thymine
CAS No.:	65-71-4
Molecular formula:	C₅H₆N₂O₂
Molecular weight:	126.11 g/mol
SMILES:	CC1=CNC(=O)NC1=O
Structural class:
Other identifiers:	5 Methyluracil 5-Methyluracil Thymine

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥99%	182	Buy now	2-8℃	in stock	-
Kehua Intelligence	5g	高纯，99%	24	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	高纯，99%	36	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	高纯，99%	60	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	高纯，99%	224	Buy now	2-8℃	in stock	-
Kehua Intelligence	20mg	HPLC≥98%	154	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

5-methyl-1H-pyrimidine-2,4-dione

4.2 InChI

InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

4.3 InChIKey

RWQNBRDOKXIBIV-UHFFFAOYSA-N

4.4 Canonical SMILES

CC1=CNC(=O)NC1=O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -1.5 0 0
M  V30 2 C -0.866025 -0.5 0 0
M  V30 3 C -1.73205 -6.93889e-16 0 0
M  V30 4 N -1.73205 1 0 0
M  V30 5 C -0.866025 1.5 0 0
M  V30 6 O -0.866025 2.5 0 0
M  V30 7 N -6.1806e-16 1 0 0
M  V30 8 C 0 0 0 0
M  V30 9 O 0.866025 -0.5 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 2 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 7
M  V30 8 1 7 8
M  V30 9 2 8 9
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)