| Properties | Image |
|---|
| MNX_ID | MNXM1100943 |
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| reference | metacycM:CPD-17417 |
| formula | C17H23N5O16P2 |
| global charge | -2 |
| mol weight | 615.338 |
| InChIKey | VJISMLBWSLYDHF-IHOWYTHKSA-L |
| InChI | InChI=1S/C17H25N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H,30,31)(H,32,33)(H3,18,20,21,29)/p-2/t5-,6+,9+,10-,11+,12-,15+,16+/m0/s1 |
| SMILES | NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@H]3O[C@@H](CCO)C(=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1 |
MNX internals
| InChI (mnx) | InChI=1/C17H25N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H,30,31)(H,32,33)(H3,18,20,21,29)/t5-,6+,9+,10-,11+,12-,15+,16+/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]([CH2:2][OH:23])[C@H:5]1[C:8](=[O:24])[C@H:10]([OH:26])[C@H:12]([OH:28])[C@@H:16]([O:37][P:40]([OH:32])(=[O:33])[O:38][P:39]([OH:30])(=[O:31])[O:34][CH2:3][C@@H:6]2[C@@H:9]([OH:25])[C@@H:11]([OH:27])[C@H:15]([N:22]3[CH:4]=[N:19][C:7]4=[C:13]3[NH:20][C:17](=[NH:18])[N:21]=[C:14]4[OH:29])[O:35]2)[O:36]1 |
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