TXN
Summary
| Name: | (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (S)-phosphate |
| Formula: | C37 H52 N15 O20 P3 |
| Formal charge: | 0 |
| Formula weight: | 1119.819 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2R,3R,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(3R,4R)-4-({[(S)-{[(2R,3R,4R,5R)-5-(2-amino-6-oxo-6,8-dihydro-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-methoxytetrahydrofuran-3-yl 3-hydroxypropyl hydrogen (S)-phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.6.1 | [(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-3H-purin-9-yl)-2-[[[(3R,4R)-4-[[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-8H-purin-9-yl)-2-(hydroxymethyl)-4-methoxy-oxolan-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-1-[(4-azanyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]pyrrolidin-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] 3-hydroxypropyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C9N=C(N=C1C9=NCN1C8OC(CO)C(OP(=O)(O)OCC7CN(Cc3c2ncnc(N)c2nc3)CC7OP(=O)(O)OCC6OC(n4cnc5c4NC(=NC5=O)N)C(OC)C6OP(=O)(OCCCO)O)C8OC)N |
| SMILES_CANONICAL | CACTVS | 3.352 | CO[C@@H]1[C@H](O[P](O)(=O)OC[C@H]2CN(C[C@@H]2O[P](O)(=O)OC[C@H]3O[C@H]([C@H](OC)[C@@H]3O[P](O)(=O)OCCCO)n4cnc5C(=O)N=C(N)Nc45)Cc6c[nH]c7c(N)ncnc67)[C@@H](CO)O[C@H]1N8CN=C9C(=O)N=C(N)N=C89 |
| SMILES | CACTVS | 3.352 | CO[CH]1[CH](O[P](O)(=O)OC[CH]2CN(C[CH]2O[P](O)(=O)OC[CH]3O[CH]([CH](OC)[CH]3O[P](O)(=O)OCCCO)n4cnc5C(=O)N=C(N)Nc45)Cc6c[nH]c7c(N)ncnc67)[CH](CO)O[CH]1N8CN=C9C(=O)N=C(N)N=C89 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2NC(=NC3=O)N)CO[P@](=O)(O)O[C@H]4CN(C[C@@H]4CO[P@](=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5OC)N6CN=C7C6=NC(=NC7=O)N)CO)Cc8c[nH]c9c8ncnc9N)O[P@@](=O)(O)OCCCO |
| SMILES | OpenEye OEToolkits | 1.7.0 | COC1C(C(OC1n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OC4CN(CC4COP(=O)(O)OC5C(OC(C5OC)N6CN=C7C6=NC(=NC7=O)N)CO)Cc8c[nH]c9c8ncnc9N)OP(=O)(O)OCCCO |
| InChI | InChI | 1.03 | InChI=1S/C37H52N15O20P3/c1-63-27-25(19(10-54)68-34(27)51-14-44-23-30(51)46-36(39)48-32(23)55)71-75(61,62)66-11-17-8-50(7-16-6-41-22-21(16)42-13-43-29(22)38)9-18(17)70-74(59,60)67-12-20-26(72-73(57,58)65-5-3-4-53)28(64-2)35(69-20)52-15-45-24-31(52)47-37(40)49-33(24)56/h6,13,15,17-20,25-28,34-35,41,53-54H,3-5,7-12,14H2,1-2H3,(H,57,58)(H,59,60)(H,61,62)(H2,38,42,43)(H2,39,48,55)(H3,40,47,49,56)/t17-,18+,19-,20-,25-,26-,27-,28-,34-,35-/m1/s1 |
| InChIKey | InChI | 1.03 | XYVXLTGAFUOPLT-UTNLYJRASA-N |
