C105H113N31O24 — CID 157238826
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-(azidomethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;methane (PubChem CID 157238826) has the molecular formula C105H113N31O24 and a molecular weight of 2193.25 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-(azidomethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;methane.
| Compound Name | (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-(azidomethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;methane |
|---|---|
| PubChem CID | 157238826 |
| Molecular Formula | C105H113N31O24 |
| Molecular Weight | 2193.25 g/mol |
| Exact Mass | 2191.86 |
| IUPAC Name | (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]oxolan-3-ol;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;N-[9-[(2R,3R,4R,5R)-5-(azidomethyl)-4-hydroxy-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5S)-5-(azidomethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]purin-6-yl]benzamide;methane |
| SMILES | C.COc1ccc(CO[C@@H]2[C@H](C)[C@@H](CN=[N+]=[N-])O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CN=[N+]=[N-])O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(N)ncnc32)cc1.COc1ccc(CO[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NC(=O)c4ccccc4)ncnc32)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
| InChI | InChI=1S/C26H26N8O4.C25H24N8O5.C25H25N5O6.C18H21N5O5.C10H13N5O4.CH4/c1-16-20(12-31-33-27)38-26(22(16)37-13-17-8-10-19(36-2)11-9-17)34-15-30-21-23(28-14-29-24(21)34)32-25(35)18-6-4-3-5-7-18;1-36-17-9-7-15(8-10-17)12-37-21-20(34)18(11-30-32-26)38-25(21)33-14-29-19-22(27-13-28-23(19)33)31-24(35)16-5-3-2-4-6-16;1-34-17-9-7-15(8-10-17)12-35-21-20(32)18(11-31)36-25(21)30-14-28-19-22(26-13-27-23(19)30)29-24(33)16-5-3-2-4-6-16;1-26-11-4-2-10(3-5-11)7-27-15-14(25)12(6-24)28-18(15)23-9-22-13-16(19)20-8-21-17(13)23;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h3-11,14-16,20,22,26H,12-13H2,1-2H3,(H,28,29,32,35);2-10,13-14,18,20-21,25,34H,11-12H2,1H3,(H,27,28,31,35);2-10,13-14,18,20-21,25,31-32H,11-12H2,1H3,(H,26,27,29,33);2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21);2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H4/t16-,20-,22-,26-;2*18-,20-,21-,25-;12-,14-,15-,18-;4-,6-,7-,10-;/m11111./s1 |
| InChIKey | AUYRWKVOULPFDP-SYBWBQCDSA-N |
| XLogP | 8.59 |
| TPSA | 736.69 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 160 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2193.25 |
| LogP ≤ 5 | 8.59 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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