| Properties | Image |
|---|
| MNX_ID | MNXM1132990 |
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| reference | metacycM:NADPHX |
| formula | C21H28N7O18P3 |
| global charge | -4 |
| mol weight | 759.408 |
| InChIKey | SZKXTJUOKARGIY-SYZDXSIJSA-J |
| InChI | InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11?,13-,14-,15-,16-,20-,21-/m1/s1 |
| SMILES | NC(=O)C1=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C(O)CC1 |
MNX internals
| InChI (mnx) | InChI=1/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11?,13-,14-,15-,16-,20-,21-/m1/s1 |
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| SMILES (mnx) | [CH2:1]1[CH2:2][CH:11]([OH:29])[N:27]([C@H:20]2[C@H:15]([OH:32])[C@H:13]([OH:30])[C@@H:9]([CH2:4][O:41][P:48]([OH:37])(=[O:38])[O:46][P:49]([OH:39])(=[O:40])[O:42][CH2:5][C@@H:10]3[C@@H:14]([OH:31])[C@@H:16]([O:45][P:47]([OH:34])([OH:35])=[O:36])[C@H:21]([N:28]4[CH:7]=[N:26][C:12]5=[C:17]([NH2:22])[N:24]=[CH:6][N:25]=[C:19]54)[O:44]3)[O:43]2)[CH:3]=[C:8]1[C:18](=[NH:23])[OH:33] |
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