| Properties | Image |
|---|
| MNX_ID | MNXM1100617 |
 |
| reference | metacycM:CPD-16785 |
| formula | C20H23N10O20P4 |
| global charge | -5 |
| mol weight | 847.35 |
| InChIKey | WZKCGSOAUKRPOC-INFSMZHSSA-I |
| InChI | InChI=1S/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)10(31)6(46-18)1-44-52(38,39)48-13-7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(12(13)33)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-5/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 |
| SMILES | NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[C@H]2O)C(=O)N1 |
MNX internals
| InChI (mnx) | InChI=1/C20H28N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)10(31)6(46-18)1-44-52(38,39)48-13-7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(12(13)33)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 |
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| SMILES (mnx) | [CH2:1]([C@@H:6]1[C@@H:10]([OH:31])[C@@H:11]([OH:32])[C@H:18]([N:29]2[CH:4]=[N:25][C:8]3=[C:14]([NH2:21])[N:23]=[CH:3][N:24]=[C:15]32)[O:46]1)[O:44][P:52]([OH:38])(=[O:39])[O:48][C@@H:13]1[C@@H:7]([CH2:2][O:45][P:53]([OH:40])(=[O:41])[O:50][P:54]([OH:42])(=[O:43])[O:49][P:51]([OH:35])([OH:36])=[O:37])[O:47][C@@H:19]([N:30]2[CH:5]=[N:26][C:9]3=[C:16]2[NH:27][C:20](=[NH:22])[N:28]=[C:17]3[OH:34])[C@@H:12]1[OH:33] |
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