CAS No.: 2009-64-5 — Neopterin (新蝶呤)

1. Primary Information

English name:	Neopterin
CAS No.:	2009-64-5
Molecular formula:	C₉H₁₁N₅O₄
Molecular weight:	253.22 g/mol
SMILES:	C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O
Structural class:
Other identifiers:	2-Amino-6-(1,2,3-trihydroxypropyl)-4(3H)-pteridinone Monapterin Neopterin Neopterin, (erythro-D)-Isomer Neopterin, (erythro-L)-Isomer

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	98%	64	2-8℃	in stock	-
Kehua Intelligence	25mg	98%	179	2-8℃	in stock	-
Kehua Intelligence	100mg	98%	608	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 29 30 0 1 0 0 0 0 0999 V2000 2.6801 -0.3461 2.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 1.5877 0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3823 0.5609 -2.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 2.5183 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 0.3415 0.5484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 -2.1160 -0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1009 1.2295 -0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 -1.0907 -0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9783 -0.0131 -0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -0.7227 0.8374 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3557 0.2497 -0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0615 -0.8002 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -0.0611 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 0.2193 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 -2.0056 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5495 -0.9802 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 1.4374 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -0.0087 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 -1.7186 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 0.2186 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 0.3261 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -1.1375 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -2.9306 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -0.7673 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 2.1738 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7213 2.0338 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 0.3447 -3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 -0.8696 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5295 0.8376 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 17 2 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 23 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-3H-pteridin-4-one

4.2 InChI

InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1

4.3 InChIKey

BMQYVXCPAOLZOK-XINAWCOVSA-N

4.4 Canonical SMILES

C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O

4.5 Isomeric SMILES

C1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H]([C@@H](CO)O)O

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)