0Y0
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine |
| Formula: | C14 H21 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 367.36 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl]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]methylamino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCNCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C14H21N7O5/c15-6(14(24)25)1-2-17-3-7-9(22)10(23)13(26-7)21-5-20-8-11(16)18-4-19-12(8)21/h4-7,9-10,13,17,22-23H,1-3,15H2,(H,24,25)(H2,16,18,19)/t6-,7+,9+,10+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | WSOGVCAFRBSBRE-WFMPWKQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](CCNC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCC[C@@H](C(=O)O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC(C(=O)O)N)O)O)N |
