6D0
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)amino}-5'-deoxyadenosine |
| Formula: | C17 H24 Br N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 502.32 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl](3-bromo-2-oxopropyl)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-(3-bromanyl-2-oxidanylidene-propyl)amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCN(CC(CBr)=O)CC3OC(n1cnc2c(N)ncnc12)C(C3O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C17H24BrN7O6/c18-3-8(26)4-24(2-1-9(19)17(29)30)5-10-12(27)13(28)16(31-10)25-7-23-11-14(20)21-6-22-15(11)25/h6-7,9-10,12-13,16,27-28H,1-5,19H2,(H,29,30)(H2,20,21,22)/t9-,10+,12+,13+,16+/m0/s1 |
| InChIKey | InChI | 1.03 | DHRFKRQEQCVPMB-UOYPZJKHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)CC(=O)CBr)C(O)=O |
| 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)CC(=O)CBr)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CC(=O)CBr)O)O)N |
