| Properties | Image |
|---|
| MNX_ID | MNXM167456 |
 |
| reference | sabiorkM:28903 |
| formula | C31H45ClN7O18P3S |
| global charge | 0 |
| mol weight | 964.174 |
| InChIKey | YCMNRTMIKDPOSZ-VXAHOBLNSA-N |
| InChI | InChI=1S/C31H45ClN7O18P3S/c1-30(2,24(42)27(43)35-10-9-20(40)34-11-12-61-29(44)31(3,4)55-18-7-5-17(32)6-8-18)14-53-60(50,51)57-59(48,49)52-13-19-23(56-58(45,46)47)22(41)28(54-19)39-16-38-21-25(33)36-15-37-26(21)39/h5-8,15-16,19,22-24,28,41-42H,9-14H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t19-,22-,23-,24+,28-/m1/s1 |
| SMILES | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(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 |
MNX internals
| InChI (mnx) | InChI=1/C31H45ClN7O18P3S/c1-30(2,24(42)27(43)35-10-9-20(40)34-11-12-61-29(44)31(3,4)55-18-7-5-17(32)6-8-18)14-53-60(50,51)57-59(48,49)52-13-19-23(56-58(45,46)47)22(41)28(54-19)39-16-38-21-25(33)36-15-37-26(21)39/h5-8,15-16,19,22-24,28,41-42H,9-14H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t19-,22-,23-,24+,28-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:30]([CH3:2])([CH2:14][O:53][P:60]([OH:50])(=[O:51])[O:57][P:59]([OH:48])(=[O:49])[O:52][CH2:13][C@@H:19]1[C@@H:23]([O:56][P:58]([OH:45])([OH:46])=[O:47])[C@@H:22]([OH:41])[C@H:28]([N:39]2[CH:16]=[N:38][C:21]3=[C:25]([NH2:33])[N:36]=[CH:15][N:37]=[C:26]32)[O:54]1)[C@H:24]([C:27](=[N:35][CH2:10][CH2:9][C:20](=[N:34][CH2:11][CH2:12][S:61][C:29]([C:31]([CH3:3])([CH3:4])[O:55][C:18]1=[CH:8][CH:6]=[C:17]([Cl:32])[CH:5]=[CH:7]1)=[O:44])[OH:40])[OH:43])[OH:42] |
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