T64
概要
| 表記: | (6-4)photoproduct |
| 別名: | [(2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21- tetraaza-8-phosphapentacyclo[18.2.2.1~2,5~.1~10,13~.0~14,19~]hexacosa-20,23-dien-11-yl]methyl dihydrogen phosphate |
| 組成式: | C20 H28 N4 O15 P2 |
| 電荷: | 0 |
| 化学式量: | 626.402 Da |
| 分子種別: | DNA linking |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | [(2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-18,24-dimethyl-8-oxido-15,17,22-trioxo-7,9,12,26-tetraoxa-1,14,16,21-tetraaza-8-phosphapentacyclo[18.2.2.1~2,5~.1~10,13~.0~14,19~]hexacosa-20,23-dien-11-yl]methyl dihydrogen phosphate (non-preferred name) |
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 | OP(OCC5C3CC(N1C(=O)NC(=O)C(C1C4=NC(N(C2CC(O)C(O2)COP(O3)(=O)O)C=C4C)=O)(O)C)O5)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C20H28N4O15P2/c1-8-5-23-13-3-9(25)11(37-13)6-36-41(33,34)39-10-4-14(38-12(10)7-35-40(30,31)32)24-16(15(8)21-18(23)27)20(2,29)17(26)22-19(24)28/h5,9-14,16,25,29H,3-4,6-7H2,1-2H3,(H,33,34)(H,22,26,28)(H2,30,31,32)/t9-,10-,11+,12+,13+,14+,16-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | FMDCHCYHBVGOEO-IWBSTULPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | P(=O)(OC[C@@H]1[C@H]2OP(OC[C@@H]3[C@H](C[C@H](N4C(N=C([C@H]5[C@@](C(NC(N5[C@H](O1)C2)=O)=O)(C)O)C(=C4)C)=O)O3)O)(=O)O)(O)O |
| SMILES | CACTVS | 3.385 | CC1=C[N]2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[CH]4C[CH](O[CH]4CO[P](O)(O)=O)N5[CH](C1=NC2=O)[C](C)(O)C(=O)NC5=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C(=O)NC5=O)(C)O)O[C@@H]4COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN2C3CC(C(O3)COP(=O)(OC4CC(N5C(C1=NC2=O)C(C(=O)NC5=O)(C)O)OC4COP(=O)(O)O)O)O |
