| Properties | Image |
MNX_ID | MNXM1107622 |
 |
reference | chebi:133886 |
formula | C17H20N4O9P |
global charge | -3 |
mol weight | 455.34 |
InChIKey | PFFFVMLSJAOGEY-SCRDCRAPSA-K |
InChI | InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H4,19,20,25,26,27,28,29)/p-3/t11-,12+,14-/m0/s1 |
SMILES | CC1=C(C)C=C2C(=C1)NC1=C([N-]C(=O)NC1=O)N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] |
MNX internals
InChI (mnx) | InChI=1/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H4,19,20,25,26,27,28,29)/t11-,12+,14-/m0/s1 |
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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=[C:13]([C:16](=[O:25])[N-:20][C:17]([OH:26])=[N:19]1)[NH2+:18]2 |
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