CAS号:63-37-6-5′- 胞苷单磷酸 - 5'-Cytidylic acid-科华智慧

1. 主信息

英文名:	5'-Cytidylic acid
中文名:	5′- 胞苷单磷酸
CAS编号:	63-37-6
化学分子式：	C₉H₁₄N₃O₈P
化学分子量：	323.20 g/mol
SMILES：	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
来源：	合成化合物
结构类型：	-
其它名称或标识：	2' CMP 2'-CMP 3' CMP 3'-CMP Acid, Cytidylic

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	20mg	HPLC≥98%	80	2-8℃	现货	-
科华智慧	10g	高纯，98%	36	2-8℃	现货	-
科华智慧	25g	高纯，98%	48	2-8℃	现货	-
科华智慧	100g	高纯，98%	152	2-8℃	现货	-
科华智慧	500g	高纯，98%	584	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 36 0 1 0 0 0 0 0999 V2000 3.7758 -1.4347 -0.0428 P 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 0.9713 -1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 3.8624 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 2.8996 1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 -0.2450 -0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 1.0267 -0.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -2.1535 1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8719 -0.6389 0.8406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 -2.3475 -1.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 0.0620 -0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -1.1986 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -3.4781 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 2.7017 0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5447 1.9970 0.7996 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4277 1.6781 -0.4593 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8860 1.2808 -0.4957 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2590 0.6610 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -1.0992 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 0.0127 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.2734 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -2.2845 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3357 3.0156 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 1.2910 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 2.1473 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 1.9239 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 0.1096 1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 1.1799 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 3.5915 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 2.3864 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -1.0555 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 -3.1834 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -4.3376 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 -3.5322 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 -2.9622 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -1.1377 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

4.2 InChl

InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

4.3 InChlKey

IERHLVCPSMICTF-XVFCMESISA-N

4.4 Canonical SMILES

C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O

4.5 lsomeric SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -6.57042 -1.40281 0 0
M  V30 2 C -5.7614 -0.815023 0 0
M  V30 3 N -4.84786 -1.22176 0 0
M  V30 4 C -4.74333 -2.21628 0 0
M  V30 5 O -3.82978 -2.62302 0 0
M  V30 6 N -5.55235 -2.80407 0 0
M  V30 7 C -6.46589 -2.39733 0 0
M  V30 8 N -7.27491 -2.98512 0 0
M  V30 9 C -4.03884 -0.633975 0 0
M  V30 10 C -4.03884 0.366025 0 0
M  V30 11 C -3.08779 0.675042 0 0
M  V30 12 C -2.5 -0.133975 0 0
M  V30 13 O -3.08779 -0.942992 0 0
M  V30 14 C -1.5 -0.133975 0 0
M  V30 15 O -1 -1 0 0
M  V30 16 P 0 -1 0 0
M  V30 17 O 1.11022e-16 -2 0 0
M  V30 18 O 1 -1 0 0
M  V30 19 O 0 0 0 0
M  V30 20 O -2.77877 1.6261 0 0
M  V30 21 O -4.84786 0.953811 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 7
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 9
M  V30 6 2 4 5
M  V30 7 1 4 6
M  V30 8 2 6 7
M  V30 9 1 7 8
M  V30 10 1 9 13
M  V30 11 1 9 10
M  V30 12 1 10 11
M  V30 13 1 10 21
M  V30 14 1 11 12
M  V30 15 1 11 20
M  V30 16 1 12 13
M  V30 17 1 12 14
M  V30 18 1 14 15
M  V30 19 1 15 16
M  V30 20 2 16 17
M  V30 21 1 16 18
M  V30 22 1 16 19
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