| Properties | Image |
|---|
| MNX_ID | MNXM148948 |
 |
| reference | metacycM:CPD-17158 |
| formula | C18H29N8O5 |
| global charge | 1 |
| mol weight | 437.481 |
| InChIKey | QHXNKYPHTJBRJV-SEZOBRLKSA-O |
| InChI | InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)(H2,19,24,30)/p+1/t9?,10-,12+,13-,14-/m0/s1 |
| SMILES | CC(CCN(C)C(N)=[NH2+])[C@H]([NH3+])C(=O)N[C@H]1C=C[C@H](N2C=CC(N)=NC2=O)O[C@@H]1C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)(H2,19,24,30)/t9?,10-,12+,13-,14-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:9]([CH2:5][CH2:7][N:25]([CH3:2])[C:17](=[NH:21])[NH2:22])[C@@H:13]([C:15](=[N:23][C@H:10]1[CH:3]=[CH:4][C@H:12]([N:26]2[CH:8]=[CH:6][C:11](=[NH:19])[N:24]=[C:18]2[OH:30])[O:31][C@@H:14]1[C:16](=[O:28])[OH:29])[OH:27])[NH2:20] |
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