| Properties | Image |
|---|
| MNX_ID | MNXM168996 |
 |
| reference | sabiorkM:28727 |
| formula | C21H29N6O18P3 |
| global charge | 0 |
| mol weight | 746.409 |
| InChIKey | UNDVWKVJVYWKSE-NNYOXOHSSA-N |
| InChI | InChI=1S/C21H29N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1,3-4,7-8,10-11,13-16,20-21,28-30H,2,5-6H2,(H2,22,31)(H,36,37)(H,38,39)(H,23,24,32)(H2,33,34,35)/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=C4N=CN=C5O)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 |
MNX internals
| InChI (mnx) | InChI=1/C21H29N6O18P3/c22-17(31)9-2-1-3-26(4-9)20-15(30)13(28)10(42-20)5-40-47(36,37)45-48(38,39)41-6-11-14(29)16(44-46(33,34)35)21(43-11)27-8-25-12-18(27)23-7-24-19(12)32/h1,3-4,7-8,10-11,13-16,20-21,28-30H,2,5-6H2,(H2,22,31)(H,36,37)(H,38,39)(H,23,24,32)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][N:26]([C@H:20]2[C@H:15]([OH:30])[C@H:13]([OH:28])[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:29])[C@@H:16]([O:44][P:46]([OH:33])([OH:34])=[O:35])[C@H:21]([N:27]4[CH:8]=[N:25][C:12]5=[C:18]4[N:23]=[CH:7][N:24]=[C:19]5[OH:32])[O:43]3)[O:42]2)[CH:4]=[C:9]([C:17](=[NH:22])[OH:31])[CH2:2]1 |
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