A1IC7
Summary
| Name: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanyl-3-phenyl-propyl]amino]-2-azanyl-butanoic acid |
| Formula: | C23 H32 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 500.551 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-3-azanyl-3-phenyl-propyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H32N8O5/c24-14(13-4-2-1-3-5-13)6-8-30(9-7-15(25)23(34)35)10-16-18(32)19(33)22(36-16)31-12-29-17-20(26)27-11-28-21(17)31/h1-5,11-12,14-16,18-19,22,32-33H,6-10,24-25H2,(H,34,35)(H2,26,27,28)/t14-,15-,16+,18+,19+,22+/m0/s1 |
| InChIKey | InChI | 1.06 | WFYLGDBSFNZEJJ-FMLXRRIPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CC[C@H](N)c1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CC[CH](N)c1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H](CCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(CCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N |
