7ZH
Summary
| Name: | methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate |
| Formula: | C28 H34 N10 O7 |
| Formal charge: | 0 |
| Formula weight: | 622.632 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H34N10O7/c1-44-26(42)15-8-14-4-5-16(10-17(14)18(39)9-15)37-28(43)32-7-3-2-6-31-27(30)33-11-19-21(40)22(41)25(45-19)38-13-36-20-23(29)34-12-35-24(20)38/h4-5,8-10,12-13,19,21-22,25,39-41H,2-3,6-7,11H2,1H3,(H2,29,34,35)(H3,30,31,33)(H2,32,37,43)/t19-,21-,22-,25-/m1/s1 |
| InChIKey | InChI | 1.06 | AUWUXQSTBMRGEC-PTGPVQHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1 |
| SMILES | CACTVS | 3.385 | COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)\NC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
