7MO
Summary
| Name: | 5'-O-[(R)-amino(3-aminopropoxy)phosphoryl]adenosine |
| Formula: | C13 H22 N7 O6 P |
| Formal charge: | 0 |
| Formula weight: | 403.331 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-amino(3-aminopropoxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[azanyl(3-azanylpropoxy)phosphoryl]oxymethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NP(=O)(OCCCN)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C13H22N7O6P/c14-2-1-3-24-27(16,23)25-4-7-9(21)10(22)13(26-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,21-22H,1-4,14H2,(H2,16,23)(H2,15,17,18)/t7-,9-,10-,13-,27-/m1/s1 |
| InChIKey | InChI | 1.06 | MBMBAANIBYMPLC-LGVJOIAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCO[P@@](N)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | NCCCO[P](N)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(N)OCCCN)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(N)OCCCN)O)O)N |
