| Properties | Image |
|---|
| MNX_ID | MNXM160842 |
 |
| reference | chebi:32098 |
| formula | C17H20N4NaO9P |
| global charge | 0 |
| mol weight | 478.33 |
| InChIKey | OHSHFZJLPYLRIP-BMZHGHOISA-M |
| InChI | InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/p-1/t11-,12+,14-;/m0./s1 |
| SMILES | CC1=C(C)C=C2C(=C1)N=C1C(=O)NC(=O)N=C1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/q;+1/t11-,12+,14-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C:7]1=[CH:3][C:9]2=[C:10]([CH:4]=[C:8]1[CH3:2])[N:21]([CH2:5][C@@H:11]([C@@H:14]([C@@H:12]([CH2:6][O:30][P:31]([OH:27])([OH:28])=[O:29])[OH:23])[OH:24])[OH:22])[C:15]1=[N:19][C:17](=[O:26])[N:20]=[C:16]([OH:25])[C:13]1=[N:18]2.[Na+:32] |
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