CAS No.: 1173018-79-5 — 1,7-Dimethylxanthine-[13C4,15N3] (para-xanthine) (2,6-二羟基-1,7-二甲基嘌呤-13C4,15N3(2,4,5,6-13C4,1,3,9-15N3))

1. Primary Information

English name:	1,7-Dimethylxanthine-[13C4,15N3] (para-xanthine)
CAS No.:	1173018-79-5
Molecular formula:	C₇H₈N₄O₂
Molecular weight:	187.12 g/mol
SMILES:	CN1C=NC2=C1C(=O)N(C(=O)N2)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	2mg	≥98%	5520	-20°C	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 -0.0879 2.3940 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 -1.2733 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 0.3122 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6011 0.5967 -0.0010 N 1 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -1.6579 0.0000 N 1 0 0 0 0 0 0 0 0 0 0 0 1.6532 -1.8791 -0.0004 N 1 0 0 0 0 0 0 0 0 0 0 0 0.7279 0.1924 -0.0001 C 1 0 0 0 0 0 0 0 0 0 0 0 0.4971 -1.1560 -0.0003 C 1 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.1843 0.0003 C 1 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -0.8087 0.0003 C 1 0 0 0 0 0 0 0 0 0 0 0 2.5998 -0.9617 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 1.5301 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 1.5269 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -2.6654 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -1.1583 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 2.0988 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6124 2.0980 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 1.2860 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6465 2.1705 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 2.1581 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 1.0154 -0.0108 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 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 8 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 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 M ISO 7 4 15 5 15 6 15 7 13 8 13 9 13 10 13

4. International Nomenclature & Identifiers

4.1 IUPAC Name

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

4.2 InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/i4+1,5+1,6+1,7+1,8+1,9+1,11+1

4.3 InChIKey

QUNWUDVFRNGTCO-UDYOVZSYSA-N

4.4 Canonical SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2)C

4.5 Isomeric SMILES

CN1C=[15N][13C]2=[13C]1[13C](=O)[15N]([13C](=O)[15NH]2)C

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)