CAS号:2457-80-9-5-脱氧-5-甲硫腺苷 - 5'-Deoxy-5'-methylthioadenosine-科华智慧

1. 主信息

英文名:	5'-Deoxy-5'-methylthioadenosine
中文名:	5-脱氧-5-甲硫腺苷
CAS编号:	2457-80-9
化学分子式：	C₁₁H₁₅N₅O₃S
化学分子量：	297.34 g/mol
SMILES：	CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	5'-deoxy-5'-(methylthio)adenosine 5'-deoxy-5'-methylthioadenosine 5'-methylthio-5'-deoxyadenosine 5'-methylthioadenosine 5'-methylthioadenosine, methyl-(14)C-labeled

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	HPLC≥99%	512	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 35 37 0 1 0 0 0 0 0999 V2000 4.0117 -2.0750 -0.7450 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 0.0313 -1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 2.5703 1.2406 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 2.8565 -0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -0.0987 -0.1608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -1.9584 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 1.4441 -0.4878 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4217 0.3354 -0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5999 -1.9830 0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 1.4047 0.8601 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7231 1.6846 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7183 0.7806 -0.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0452 0.4729 -0.4375 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6472 -0.6807 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 0.2412 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -1.4307 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -0.9246 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -0.8492 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -3.2142 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6205 1.3928 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 0.6973 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 1.8424 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 1.5354 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7029 0.7523 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -1.0326 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 -0.3598 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 3.2111 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 2.9851 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 -1.9637 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -3.4414 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 -2.7830 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -4.1467 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 2.3247 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6075 -1.9029 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1554 -2.8682 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 20 2 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol

4.2 InChl

InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

4.3 InChlKey

WUUGFSXJNOTRMR-IOSLPCCCSA-N

4.4 Canonical SMILES

CSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O

4.5 lsomeric SMILES

CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

4.6 SDF文件

补充中

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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