6D1
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)amino}-5'-deoxyadenosine |
| Formula: | C16 H24 Cl N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 429.859 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl](2-chloroethyl)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-chloroethyl)amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C(=O)O)CCN(CCCl)CC1OC(C(O)C1O)n2cnc3c2ncnc3N |
| InChI | InChI | 1.03 | InChI=1S/C16H24ClN7O5/c17-2-4-23(3-1-8(18)16(27)28)5-9-11(25)12(26)15(29-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,15,25-26H,1-5,18H2,(H,27,28)(H2,19,20,21)/t8-,9+,11+,12+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | HTQOMKNFDALONB-OPYVMVOTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCCl)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCCl)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)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)CCCl)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCC(C(=O)O)N)CCCl)O)O)N |
