| Properties | Image |
|---|
| MNX_ID | MNXM11445 |
 |
| reference | chebi:81459 |
| formula | C16H27N3O13P2 |
| global charge | 0 |
| mol weight | 531.348 |
| InChIKey | CEQVCLWWGAYCPR-JANNVIMPSA-N |
| InChI | InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10+,11-,12-,13-,14-/m1/s1 |
| SMILES | CC1=CN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@@H](N)[C@H](O)[C@@H](C)O3)O2)C(=O)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9-,10+,11-,12-,13-,14-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:7]1=[CH:5][N:19]([C@H:12]2[CH2:4][C@H:10]([OH:20])[C@@H:11]([CH2:6][O:28][P:33]([OH:24])(=[O:25])[O:32][P:34]([OH:26])(=[O:27])[O:31][C@@H:13]3[CH2:3][C@@H:9]([NH2:17])[C@H:14]([OH:21])[C@@H:8]([CH3:2])[O:29]3)[O:30]2)[C:16](=[O:23])[N:18]=[C:15]1[OH:22] |
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