C57H90N21O63P15 — CID 161216710
[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 161216710) has the molecular formula C57H90N21O63P15 and a molecular weight of 2542.04 g/mol. Its IUPAC name is [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
| Compound Name | [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
|---|---|
| PubChem CID | 161216710 |
| Molecular Formula | C57H90N21O63P15 |
| Molecular Weight | 2542.04 g/mol |
| Exact Mass | 2541.05 |
| IUPAC Name | [[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate |
| SMILES | Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2ncnc(N)c12.Cc1cn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c2ncnc(N)c12.Nc1ncnc2c1ccn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.Nc1ncnc2c1ccn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O.[H]/N=c1/c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2ncn1C |
| InChI | InChI=1S/C12H19N4O13P3.C12H19N4O12P3.C11H18N5O13P3.C11H17N4O13P3.C11H17N4O12P3/c1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(18)8(17)6(27-12)3-26-31(22,23)29-32(24,25)28-30(19,20)21;1-6-3-16(12-10(6)11(13)14-5-15-12)9-2-7(17)8(26-9)4-25-30(21,22)28-31(23,24)27-29(18,19)20;1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21;12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20;12-10-6-1-2-15(11(6)14-5-13-10)9-3-7(16)8(25-9)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,4,6,8-9,12,17-18H,3H2,1H3,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21);3,5,7-9,17H,2,4H2,1H3,(H,21,22)(H,23,24)(H2,13,14,15)(H2,18,19,20);3-5,7-8,11-12,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21);1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20);1-2,5,7-9,16H,3-4H2,(H,20,21)(H,22,23)(H2,12,13,14)(H2,17,18,19)/b;;12-9-;; |
| InChIKey | UWYRWDTUTAWNON-WPXSYPIWSA-N |
| XLogP | -3.21 |
| TPSA | 1293.50 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 64 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 156 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2542.04 |
| LogP ≤ 5 | -3.21 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 64 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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