RGT
Summary
| Name: | 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl 5-O-phosphono-beta-D-ribofuranoside |
| Synonyms: | (Ribose-5'-phosphate)-(guanosine-5'-triphosphate) |
| Formula: | C15 H25 N5 O21 P4 |
| Formal charge: | 0 |
| Formula weight: | 735.275 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-amino-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-ribofuranosyl}-9H-purin-6-yl 5-O-phosphono-beta-D-ribofuranoside |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-[2-amino-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy-purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c(nc(nc12)N)OC3OC(C(O)C3O)COP(=O)(O)O)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1nc(O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)c3ncn([C@@H]4O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]4O)c3n1 |
| SMILES | CACTVS | 3.341 | Nc1nc(O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3ncn([CH]4O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]4O)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)nc(nc2O[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)nc(nc2OC4C(C(C(O4)COP(=O)(O)O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C15H25N5O21P4/c16-15-18-11-6(12(19-15)39-14-10(24)8(22)5(38-14)1-35-42(25,26)27)17-3-20(11)13-9(23)7(21)4(37-13)2-36-44(31,32)41-45(33,34)40-43(28,29)30/h3-5,7-10,13-14,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,16,18,19)(H2,25,26,27)(H2,28,29,30)/t4-,5-,7-,8-,9-,10-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | CZRRKFZDNKXXKR-MHJQXXNXSA-N |
