A1C5A
Summary
| Name: | (5S)-2-amino-8-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}imidazo[1,2-a][1,3,5]triazin-4(8H)-one |
| Formula: | C10 H16 N5 O14 P3 |
| Formal charge: | 0 |
| Formula weight: | 523.18 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (5S)-2-amino-8-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}imidazo[1,2-a][1,3,5]triazin-4(8H)-one |
| OpenEye OEToolkits | 3.1.0.0 | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-imidazo[1,2-a][1,3,5]triazin-8-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C10H16N5O14P3/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(27-7)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,4-7,16-17H,3H2,(H,22,23)(H,24,25)(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1 |
| InChIKey | InChI | 1.06 | IQZUXNWUNRGQBD-DBRKOABJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)N2C=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2=N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)N2C=CN([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C2=N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1=CN2C(=NC(=NC2=O)N)N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1=CN2C(=NC(=NC2=O)N)N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O |
