YWI
概要
| 表記: | 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine |
| 組成式: | C26 H28 Br N6 O8 P |
| 電荷: | 0 |
| 化学式量: | 663.414 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methyl 3-[[3-(3-bromophenyl)phenyl]carbonylamino]propyl hydrogen phosphate |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | Brc1cccc(c1)c1cccc(c1)C(=O)NCCCOP(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C26H28BrN6O8P/c27-18-7-2-5-16(11-18)15-4-1-6-17(10-15)24(35)29-8-3-9-39-42(37,38)40-13-20-19(34)12-21(41-20)33-14-30-22-23(33)31-26(28)32-25(22)36/h1-2,4-7,10-11,14,19-21,34H,3,8-9,12-13H2,(H,29,35)(H,37,38)(H3,28,31,32,36)/t19-,20+,21+/m0/s1 |
| InChIKey | InChI | 1.06 | YVRCNNGDRZIWPL-PWRODBHTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5)O3 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)OCCCNC(=O)c4cccc(c4)c5cccc(Br)c5)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)NCCCOP(=O)(O)OCC2C(CC(O2)n3cnc4c3N=C(NC4=O)N)O)c5cccc(c5)Br |
