| Properties | Image |
|---|
| MNX_ID | MNXM16611 |
 |
| reference | metacycM:CPD-12670 |
| formula | C12H19N3O13P2 |
| global charge | -2 |
| mol weight | 475.24 |
| InChIKey | YPKWBIWRQWQACN-QCNRFFRDSA-L |
| InChI | InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-2/t7-,9-,10-,11-/m1/s1 |
| SMILES | NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC(CO)CO)[C@@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t7-,9-,10-,11-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][N:15]([C@H:11]2[C@H:10]([OH:19])[C@H:9]([OH:18])[C@@H:7]([CH2:5][O:25][P:29]([OH:21])(=[O:22])[O:28][P:30]([OH:23])(=[O:24])[O:27][CH:6]([CH2:3][OH:16])[CH2:4][OH:17])[O:26]2)[C:12]([OH:20])=[N:14][C:8]1=[NH:13] |
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