DYN
Summary
| Name: | 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phosphoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphoryl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O-methylguanosine |
| Formula: | C30 H47 N10 O17 P3 |
| Formal charge: | 0 |
| Formula weight: | 912.672 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5'-O-[(S)-{[(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[(S)-hydroxy(3-hydroxypropoxy)phosphoryl]oxy}methyl)pyrrolidin-3-yl]oxy}(hydroxy)phosphoryl]-3'-O-[(R)-hydroxy(4-hydroxybutoxy)phosphoryl]-2'-O-methylguanosine |
| OpenEye OEToolkits | 1.6.1 | [(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-2-[[[(1S,3R,4R)-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[[hydroxy(3-hydroxypropoxy)phosphoryl]oxymethyl]pyrrolidin-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] 4-hydroxybutyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(OCCCO)(O)OCC6CN(Cc2c1ncnc(N)c1nc2)CC6OP(=O)(O)OCC5OC(n4cnc3c4N=C(N)NC3=O)C(OC)C5OP(=O)(OCCCCO)O |
| SMILES_CANONICAL | CACTVS | 3.352 | CO[C@@H]1[C@H](O[P](O)(=O)OCCCCO)[C@@H](CO[P](O)(=O)O[C@H]2CN(C[C@@H]2CO[P](O)(=O)OCCCO)Cc3c[nH]c4c(N)ncnc34)O[C@H]1n5cnc6C(=O)NC(=Nc56)N |
| SMILES | CACTVS | 3.352 | CO[CH]1[CH](O[P](O)(=O)OCCCCO)[CH](CO[P](O)(=O)O[CH]2CN(C[CH]2CO[P](O)(=O)OCCCO)Cc3c[nH]c4c(N)ncnc34)O[CH]1n5cnc6C(=O)NC(=Nc56)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)CO[P@](=O)(O)O[C@H]4C[N@@](C[C@@H]4CO[P@@](=O)(O)OCCCO)Cc5c[nH]c6c5ncnc6N)O[P@](=O)(O)OCCCCO |
| SMILES | OpenEye OEToolkits | 1.7.0 | COC1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)OC4CN(CC4COP(=O)(O)OCCCO)Cc5c[nH]c6c5ncnc6N)OP(=O)(O)OCCCCO |
| InChI | InChI | 1.03 | InChI=1S/C30H47N10O17P3/c1-50-25-24(57-59(46,47)52-7-3-2-5-41)20(55-29(25)40-16-36-23-27(40)37-30(32)38-28(23)43)14-54-60(48,49)56-19-12-39(10-17-9-33-22-21(17)34-15-35-26(22)31)11-18(19)13-53-58(44,45)51-8-4-6-42/h9,15-16,18-20,24-25,29,33,41-42H,2-8,10-14H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H2,31,34,35)(H3,32,37,38,43)/t18-,19+,20-,24-,25-,29-/m1/s1 |
| InChIKey | InChI | 1.03 | QYBAOMLZOZKJGY-BLRDUOQJSA-N |
