0Y1
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine |
| Formula: | C24 H30 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 510.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 1.7.6 | (2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCN(CCc2c1ccccc1nc2)CC5OC(n4cnc3c(ncnc34)N)C(O)C5O |
| InChI | InChI | 1.03 | InChI=1S/C24H30N8O5/c25-15(24(35)36)6-8-31(7-5-13-9-27-16-4-2-1-3-14(13)16)10-17-19(33)20(34)23(37-17)32-12-30-18-21(26)28-11-29-22(18)32/h1-4,9,11-12,15,17,19-20,23,27,33-34H,5-8,10,25H2,(H,35,36)(H2,26,28,29)/t15-,17+,19+,20+,23+/m0/s1 |
| InChIKey | InChI | 1.03 | OIXWDGFFHFFLEE-WUASKDLJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCN(CCc1c[nH]c2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCN(CCc1c[nH]c2ccccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)CCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)c(c[nH]2)CCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
