7MD
Summary
| Name: | 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine |
| Formula: | C17 H27 N8 O9 P |
| Formal charge: | 0 |
| Formula weight: | 518.418 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-(3-aminopropoxy)(L-alpha-aspartylamino)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.7.2 | (3S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(3-azanylpropoxy)phosphoryl]amino]-3-azanyl-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(N)C(=O)NP(=O)(OCCCN)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/t8-,9+,12+,13+,17+,35+/m0/s1 |
| InChIKey | InChI | 1.03 | CBRVFFLBHDTTIM-FGNORGMNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCO[P@](=O)(NC(=O)[C@@H](N)CC(O)=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.370 | NCCCO[P](=O)(NC(=O)[CH](N)CC(O)=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(NC(=O)[C@H](CC(=O)O)N)OCCCN)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NC(=O)C(CC(=O)O)N)OCCCN)O)O)N |
