| Properties | Image |
|---|
| MNX_ID | MNXM818570 |
 |
| reference | metacycM:CPD-20210 |
| formula | C21H19N7O9PS2 |
| global charge | -1 |
| mol weight | 608.531 |
| InChIKey | DVLIEEOCYVGZDS-RIWZETFMSA-M |
| InChI | InChI=1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/p-1/t10-,11-,14-,15-,20-/m1/s1 |
| SMILES | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)([O-])OC(=O)[C@H]2CSC(C3=NC4=CC=C(O)C=C4S3)=N2)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11-,14-,15-,20-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:9]2=[C:12]([CH:3]=[C:8]1[OH:29])[S:40][C:19]([C:18]1=[N:27][C@@H:10]([C:21](=[O:32])[O:37][P:38]([OH:33])(=[O:34])[O:35][CH2:4][C@@H:11]3[C@@H:14]([OH:30])[C@@H:15]([OH:31])[C@H:20]([N:28]4[CH:7]=[N:25][C:13]5=[C:16]([NH2:22])[N:23]=[CH:6][N:24]=[C:17]54)[O:36]3)[CH2:5][S:39]1)=[N:26]2 |
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