6D4
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethyl]amino}-5'-deoxyadenosine |
| Formula: | C16 H28 N10 O5 |
| Formal charge: | 0 |
| Formula weight: | 440.458 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl][2-(triazan-1-yl)ethyl]amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-(2-azanylhydrazinyl)ethyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CN(CCC(C(O)=O)N)CC3C(C(C(n2c1ncnc(c1nc2)N)O3)O)O)NNN |
| InChI | InChI | 1.03 | InChI=1S/C16H28N10O5/c17-8(16(29)30)1-3-25(4-2-23-24-19)5-9-11(27)12(28)15(31-9)26-7-22-10-13(18)20-6-21-14(10)26/h6-9,11-12,15,23-24,27-28H,1-5,17,19H2,(H,29,30)(H2,18,20,21)/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | VMVULOLZRIEVIA-OPYVMVOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NNNCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | NNNCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC[C@@H](C(=O)O)N)CCNNN)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCNNN)O)O)N |
