| Properties | Image |
|---|
| MNX_ID | MNXM1106942 |
 |
| reference | sabiorkM:20882 |
| formula | C21H29N7O16P3S |
| global charge | 1 |
| mol weight | 760.485 |
| InChIKey | OJNFDOAQUXJWED-NNYOXOHSSA-O |
| InChI | InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
| SMILES | N=C(S)C1=C[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][C:9]([C:18](=[NH:23])[S-:48])=[CH:4][N+:27]([C@H:20]2[C@H:15]([OH:31])[C@H:13]([OH:29])[C@@H:10]([CH2:5][O:39][P:46](=[O:35])([OH:36])[O:44][P:47](=[O:37])([OH:38])[O:40][CH2:6][C@@H:11]3[C@@H:14]([OH:30])[C@@H:16]([O:43][P:45](=[O:32])([OH:33])[OH:34])[C@H:21]([N:28]4[CH:8]=[N:26][C:12]5=[C:17]([NH2:22])[N:24]=[CH:7][N:25]=[C:19]54)[O:42]3)[O:41]2)=[CH:3]1 |
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