CAS号:1191237-69-0-GS-441524 - (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile-科华智慧

1. 主信息

英文名:	(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-carbonitrile
中文名:	GS-441524
CAS编号:	1191237-69-0
化学分子式：	C₁₂H₁₃N₅O₄
化学分子量：	291.26 g/mol
SMILES：	C1=C2C(=NC=NN2C(=C1)C3(C(C(C(O3)CO)O)O)C#N)N
来源：	合成化合物
结构类型：	-
其它名称或标识：	(13C3)-GS-441524 (2R,3R,4S,5R)-2-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furancarbonitrile 13C3 GS-441524 13C3-GS-441524 2-C-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-D-altrononitrile

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	98%	384	2-8℃，避光	现货	-
科华智慧	10mg	98%	544	2-8℃，避光	现货	-
科华智慧	50mg	98%	1600	2-8℃，避光	现货	-
科华智慧	100mg	98%	2800	2-8℃，避光	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 34 36 0 1 0 0 0 0 0999 V2000 2.1164 -0.6496 -0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 2.0253 1.3187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 1.8236 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 -2.9352 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 0.0767 -0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 1.3830 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.1696 -2.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 0.8461 0.5256 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -1.2827 0.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.2335 -0.4036 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4759 0.7402 0.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9904 0.6869 0.9331 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2294 -0.5602 0.0993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2795 -0.5315 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -1.8393 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -1.8629 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.3182 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -0.8473 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -2.0643 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 -0.4191 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 1.6889 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 0.0446 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 0.6700 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1342 -0.4858 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -2.0144 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 -1.8064 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 -2.6133 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 1.9665 1.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4586 1.7240 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -2.9951 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -3.7376 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 2.7381 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 -2.2656 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8260 -0.9568 0.4309 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 11 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 21 2 0 0 0 0 7 17 3 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 30 1 0 0 0 0 21 32 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

4.2 InChl

InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1

4.3 InChlKey

BRDWIEOJOWJCLU-LTGWCKQJSA-N

4.4 Canonical SMILES

C1=C2C(=NC=NN2C(=C1)C3(C(C(C(O3)CO)O)O)C#N)N

4.5 lsomeric SMILES

C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -2.43174 -0.0182992 0 0
M  V30 2 C -2.63965 0.959848 0 0
M  V30 3 C -3.50568 1.45985 0 0
M  V30 4 N -3.50568 2.45985 0 0
M  V30 5 C -2.63965 2.95985 0 0
M  V30 6 N -1.77363 2.45985 0 0
M  V30 7 N -1.77363 1.45985 0 0
M  V30 8 C -1.03048 0.790718 0 0
M  V30 9 C -1.43722 -0.122828 0 0
M  V30 10 C -0.052336 0.99863 0 0
M  V30 11 C 0.881244 1.357 0 0
M  V30 12 C 1.51056 0.579852 0 0
M  V30 13 C 0.965926 -0.258819 0 0
M  V30 14 O 0 0 0 0
M  V30 15 C 1.32429 -1.1924 0 0
M  V30 16 O 2.31198 -1.34883 0 0
M  V30 17 O 2.50919 0.632187 0 0
M  V30 18 O 1.14006 2.32292 0 0
M  V30 19 C -0.061495 1.99859 0 0
M  V30 20 N -0.070654 2.99855 0 0
M  V30 21 N -4.3717 0.959848 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 9
M  V30 2 2 1 2
M  V30 3 1 2 7
M  V30 4 1 2 3
M  V30 5 2 3 4
M  V30 6 1 3 21
M  V30 7 1 4 5
M  V30 8 2 5 6
M  V30 9 1 6 7
M  V30 10 1 7 8
M  V30 11 2 8 9
M  V30 12 1 8 10
M  V30 13 1 10 14
M  V30 14 1 10 11
M  V30 15 1 10 19
M  V30 16 1 11 12
M  V30 17 1 11 18
M  V30 18 1 12 13
M  V30 19 1 12 17
M  V30 20 1 13 14
M  V30 21 1 13 15
M  V30 22 1 15 16
M  V30 23 3 19 20
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型