| Properties | Image |
|---|
| MNX_ID | MNXM1102098 |
 |
| reference | metacycM:CPD-19562 |
| formula | C21H26N7O13P2S |
| global charge | -1 |
| mol weight | 678.49 |
| InChIKey | UQYPZLRUJKCREN-NNYOXOHSSA-M |
| InChI | InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
| SMILES | NC(=S)C1=CC=C[N+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C4N=CN=C5N)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:9]([C:18](=[NH:23])[S-:44])=[CH:4][N+:27]([C@H:20]2[C@H:15]([OH:31])[C@H:13]([OH:29])[C@@H:10]([CH2:5][O:37][P:42](=[O:33])([OH:34])[O:41][P:43]([OH:35])(=[O:36])[O:38][CH2:6][C@@H:11]3[C@@H:14]([OH:30])[C@@H:16]([OH:32])[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:40]3)[O:39]2)=[CH:3]1 |
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