Y9Z
Summary
Name: | 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine |
Formula: | C14 H22 N6 O12 P2 |
Formal charge: | 0 |
Formula weight: | 528.305 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine |
OpenEye OEToolkits | 1.7.6 | [2-acetamidoethoxy(oxidanyl)phosphoryl] [(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O |
InChI | InChI | 1.03 | InChI=1S/C14H22N6O12P2/c1-6(21)16-2-3-29-33(25,26)32-34(27,28)30-4-7-9(22)10(23)13(31-7)20-5-17-8-11(20)18-14(15)19-12(8)24/h5,7,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H,25,26)(H,27,28)(H3,15,18,19,24)/t7-,9-,10-,13-/m1/s1 |
InChIKey | InChI | 1.03 | TYLRZOMDDNITEE-QYVSTXNMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N |
SMILES | CACTVS | 3.385 | CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NCCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O |