CAS号:480439-89-2-7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-5-iodo-7-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)- - (2R,3R,4R,5R)-2-((benzoyloxy)methyl)-5-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diyl dibenzoate-科华智慧

1. 主信息

英文名:	(2R,3R,4R,5R)-2-((benzoyloxy)methyl)-5-(4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3,4-diyl dibenzoate
中文名:	7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-5-iodo-7-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)-
CAS编号:	480439-89-2
化学分子式：	C₃₂H₂₃ClIN₃O₇
化学分子量：	723.9 g/mol
SMILES：	C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C=C(C4=C3N=CN=C4Cl)I)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

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	100mg	98%	1040	-20℃	现货	-
科华智慧	250mg	98%	1680	-20℃	现货	-
科华智慧	1g	98%	3360	-20℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 67 72 0 1 0 0 0 0 0999 V2000 -3.3660 -4.8959 -0.3067 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -6.7676 1.1906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 0.4552 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -0.2247 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9856 2.2336 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 1.5073 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -0.3273 -2.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 2.7041 -1.4224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 1.2912 -2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 -1.8525 0.6452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -2.7543 1.6861 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -5.1761 1.9262 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 0.0575 -0.6243 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1380 1.5427 -0.6421 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2507 -0.3907 0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2825 1.5875 -0.0938 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3450 1.4658 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -2.8828 1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 -2.3497 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 -4.0655 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 -3.7191 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -0.3967 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 2.7654 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -5.2390 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8518 -0.6864 -1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 3.4538 0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 1.4097 -1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -3.9543 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 1.4661 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -0.8950 -2.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4422 -0.7482 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 3.5182 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 4.0374 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -1.1656 -2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 -1.0188 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 4.1663 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 4.6855 2.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1874 1.3828 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 1.6011 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5780 -1.2275 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 4.7499 2.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3843 1.4344 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1437 1.6525 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3624 1.5693 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0606 -0.4288 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 1.9878 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -0.2571 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 2.4841 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 0.5152 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 2.2947 -1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5485 -1.6906 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 -3.9380 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 -0.8507 -3.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 -0.5909 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 3.0650 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 4.0130 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 -1.3279 -3.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2655 -1.0665 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 4.2157 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 5.1424 3.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2260 1.2772 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 1.6688 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 -1.4380 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9736 5.2548 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3333 1.3695 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 1.7574 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2942 1.6094 1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 27 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 18 1 0 0 0 0 11 28 2 0 0 0 0 12 24 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 28 52 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 34 1 0 0 0 0 30 53 1 0 0 0 0 31 35 2 0 0 0 0 31 54 1 0 0 0 0 32 36 1 0 0 0 0 32 55 1 0 0 0 0 33 37 2 0 0 0 0 33 56 1 0 0 0 0 34 40 2 0 0 0 0 34 57 1 0 0 0 0 35 40 1 0 0 0 0 35 58 1 0 0 0 0 36 41 2 0 0 0 0 36 59 1 0 0 0 0 37 41 1 0 0 0 0 37 60 1 0 0 0 0 38 42 1 0 0 0 0 38 61 1 0 0 0 0 39 43 2 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 41 64 1 0 0 0 0 42 44 2 0 0 0 0 42 65 1 0 0 0 0 43 44 1 0 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate

4.2 InChl

InChI=1S/C32H23ClIN3O7/c33-27-24-22(34)16-37(28(24)36-18-35-27)29-26(44-32(40)21-14-8-3-9-15-21)25(43-31(39)20-12-6-2-7-13-20)23(42-29)17-41-30(38)19-10-4-1-5-11-19/h1-16,18,23,25-26,29H,17H2/t23-,25-,26-,29-/m1/s1

4.3 InChlKey

WHVWNDLPQYBIGY-CTDWIVFPSA-N

4.4 Canonical SMILES

C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C=C(C4=C3N=CN=C4Cl)I)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

4.5 lsomeric SMILES

C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C3N=CN=C4Cl)I)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6

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