| Properties | Image |
|---|
| MNX_ID | MNXM1100823 |
 |
| reference | chebi:232297 |
| formula | C20H26N3O19P2 |
| global charge | -3 |
| mol weight | 674.378 |
| InChIKey | BEKACXKDEJMBLQ-VHPPXOPFSA-K |
| InChI | InChI=1S/C20H29N3O19P2/c1-7-12(21-10(25)3-2-8(24)18(31)32)14(28)16(30)19(39-7)41-44(36,37)42-43(34,35)38-6-9-13(27)15(29)17(40-9)23-5-4-11(26)22-20(23)33/h4-5,7,9,12-17,19,27-30H,2-3,6H2,1H3,(H,21,25)(H,31,32)(H,34,35)(H,36,37)(H,22,26,33)/p-3/t7-,9-,12+,13-,14+,15-,16-,17-,19-/m1/s1 |
| SMILES | C[C@H]1O[C@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1NC(=O)CCC(=O)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C20H29N3O19P2/c1-7-12(21-10(25)3-2-8(24)18(31)32)14(28)16(30)19(39-7)41-44(36,37)42-43(34,35)38-6-9-13(27)15(29)17(40-9)23-5-4-11(26)22-20(23)33/h4-5,7,9,12-17,19,27-30H,2-3,6H2,1H3,(H,21,25)(H,31,32)(H,34,35)(H,36,37)(H,22,26,33)/t7-,9-,12+,13-,14+,15-,16-,17-,19-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@@H:7]1[C@H:12]([N:21]=[C:10]([CH2:3][CH2:2][C:8]([C:18]([OH:31])=[O:32])=[O:24])[OH:25])[C@H:14]([OH:28])[C@@H:16]([OH:30])[C@@H:19]([O:41][P:44]([OH:36])(=[O:37])[O:42][P:43]([OH:34])(=[O:35])[O:38][CH2:6][C@@H:9]2[C@@H:13]([OH:27])[C@@H:15]([OH:29])[C@H:17]([N:23]3[CH:5]=[CH:4][C:11]([OH:26])=[N:22][C:20]3=[O:33])[O:40]2)[O:39]1 |
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