JS2
Summary
| Name: | 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribofuranose |
| Synonyms: | 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-
ribose 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-D-ribose; 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-ribose |
| Formula: | C14 H23 N5 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 515.306 Da |
| Component type: | D-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-O-[(R)-{[(S)-[4-(8-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)butoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D- ribofuranose |
| OpenEye OEToolkits | 1.9.2 | [4-(8-azanyl-6-oxidanylidene-1H-purin-9-yl)butoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C3NC=Nc1c3nc(N)n1CCCCOP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O |
| InChI | InChI | 1.03 | InChI=1S/C14H23N5O12P2/c15-14-18-8-11(16-6-17-12(8)22)19(14)3-1-2-4-28-32(24,25)31-33(26,27)29-5-7-9(20)10(21)13(23)30-7/h6-7,9-10,13,20-21,23H,1-5H2,(H2,15,18)(H,24,25)(H,26,27)(H,16,17,22)/t7-,9-,10-,13+/m1/s1 |
| InChIKey | InChI | 1.03 | PAHYBMURMGWUSG-HMMKDHSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H](O)[C@H](O)[C@@H]3O |
| SMILES | CACTVS | 3.385 | Nc1nc2C(=O)NC=Nc2n1CCCCO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](O3)O)O)O)N)C(=O)N1 |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1=Nc2c(nc(n2CCCCOP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)N)C(=O)N1 |
