| Properties | Image |
|---|
| MNX_ID | MNXM1133033 |
 |
| reference | sabiorkM:31554 |
| formula | C33H48N9O17P3S |
| global charge | 0 |
| mol weight | 967.782 |
| InChIKey | ZRDQFWRSRPZOSQ-GMHMEAMDSA-N |
| InChI | InChI=1S/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1 |
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSCC(O)=NCCC1=CNC2=CC=CC=C12 |
MNX internals
| InChI (mnx) | InChI=1/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:33]([CH3:2])([CH2:16][O:56][P:62]([OH:53])(=[O:54])[O:59][P:61]([OH:51])(=[O:52])[O:55][CH2:14][C@@H:22]1[C@@H:27]([O:58][P:60]([OH:48])([OH:49])=[O:50])[C@@H:26]([OH:45])[C@H:32]([N:42]2[CH:18]=[N:41][C:25]3=[C:29]([NH2:34])[N:39]=[CH:17][N:40]=[C:30]32)[O:57]1)[C@H:28]([C:31](=[N:37][CH2:10][CH2:8][C:23](=[N:36][CH2:11][CH2:12][S:63][CH2:15][C:24](=[N:35][CH2:9][CH2:7][C:19]1=[CH:13][NH:38][C:21]2=[CH:6][CH:4]=[CH:3][CH:5]=[C:20]12)[OH:44])[OH:43])[OH:47])[OH:46] |
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