| Properties | Image |
|---|
| MNX_ID | MNXM163868 |
 |
| reference | sabiorkM:20974 |
| formula | C21H26N7Na4O17P3 |
| global charge | 0 |
| mol weight | 833.353 |
| InChIKey | WYWWVJHQDVCHKF-ITGWJZMWSA-J |
| InChI | InChI=1S/C21H30N7O17P3.4Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/q;4*+1/p-4/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1 |
| SMILES | N=C([O-])C1=CN([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)C=CC1.[Na+].[Na+].[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C21H30N7O17P3.4Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;;;;/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);;;;/q;4*+1/t10-,11-,13-,14-,15-,16-,20-,21-;;;;/m1..../s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][N:27]([C@H:20]2[C@H:15]([OH:31])[C@H:13]([OH:29])[C@@H:10]([CH2:5][O:40][P:47]([OH:36])(=[O:37])[O:45][P:48]([OH:38])(=[O:39])[O:41][CH2:6][C@@H:11]3[C@@H:14]([OH:30])[C@@H:16]([O:44][P:46]([OH:33])([OH:34])=[O:35])[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:43]3)[O:42]2)[CH:4]=[C:9]([C:18](=[NH:23])[OH:32])[CH2:2]1.[Na+:49].[Na+:50].[Na+:51].[Na+:52] |
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