| Properties | Image |
|---|
| MNX_ID | MNXM14479 |
 |
| reference | chebi:189558 |
| formula | C29H38N7O19P3S |
| global charge | -4 |
| mol weight | 913.642 |
| InChIKey | BWFUCVJSCADRJW-CECATXLMSA-J |
| InChI | InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-4/t18-,22-,23-,24+,28-/m1/s1 |
| SMILES | CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=C(O)C(O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/t18-,22-,23-,24+,28-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:29]([CH3:2])([CH2:12][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:11][C@@H:18]1[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:41])[C@H:28]([N:36]2[CH:14]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:13][N:34]=[C:26]32)[O:53]1)[C@H:24]([C:27](=[N:32][CH2:6][CH2:5][C:19](=[N:31][CH2:7][CH2:8][S:59][C:20]([CH2:10][C:15]1=[CH:9][C:17]([OH:38])=[C:16]([OH:37])[CH:4]=[CH:3]1)=[O:40])[OH:39])[OH:43])[OH:42] |
|