| Properties | Image |
|---|
| MNX_ID | MNXM166121 |
 |
| reference | sabiorkM:20794 |
| formula | C22H30N6O17P3 |
| global charge | 1 |
| mol weight | 743.429 |
| InChIKey | CWZSJEPJRFQEBR-SIEFPTHMSA-O |
| InChI | InChI=1S/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/p+1/t12-,13-,15+,16+,17+,18+,21+,22+/m0/s1 |
| SMILES | CC(=O)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/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/t12-,13-,15+,16+,17+,18+,21+,22+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:10]([C:11]1=[CH:5][N+:27]([C@H:21]2[C@H:17]([OH:32])[C@H:15]([OH:30])[C@H:12]([CH2:6][O:40][P:47]([OH:36])(=[O:37])[O:45][P:48](=[O:38])([O-:39])[O:41][CH2:7][C@H:13]3[C@@H:16]([OH:31])[C@@H:18]([O:44][P:46](=[O:33])([OH:34])[OH:35])[C@H:22]([N:28]4[CH:9]=[N:26][C:14]5=[C:19]([NH2:23])[N:24]=[CH:8][N:25]=[C:20]54)[O:43]3)[O:42]2)=[CH:4][CH:2]=[CH:3]1)=[O:29] |
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