C110H127Cl5N25O40P5 — CID 159667382
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 159667382) has the molecular formula C110H127Cl5N25O40P5 and a molecular weight of 2771.50 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate.
| Compound Name | [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate |
|---|---|
| PubChem CID | 159667382 |
| Molecular Formula | C110H127Cl5N25O40P5 |
| Molecular Weight | 2771.50 g/mol |
| Exact Mass | 2767.58 |
| IUPAC Name | [2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl cyclopentyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl (4-methylphenyl) carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl 2-methylpropyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl phenyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-chlorophenyl)methoxy]phosphoryl]oxymethyl propan-2-yl carbonate |
| SMILES | CC(C)COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.Cc1ccc(OC(=O)OCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2cccc(Cl)c2)cc1.Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)OC2CCCC2)OCc2cccc(Cl)c2)c(=O)[nH]1.Nc1nc2c(ncn2CCOCP(=O)(OCOC(=O)Oc2ccccc2)OCc2cccc(Cl)c2)c(=O)[nH]1 |
| InChI | InChI=1S/C24H25ClN5O8P.C23H23ClN5O8P.C22H27ClN5O8P.C21H27ClN5O8P.C20H25ClN5O8P/c1-16-5-7-19(8-6-16)38-24(32)35-14-37-39(33,36-12-17-3-2-4-18(25)11-17)15-34-10-9-30-13-27-20-21(30)28-23(26)29-22(20)31;24-17-6-4-5-16(11-17)12-35-38(32,36-14-34-23(31)37-18-7-2-1-3-8-18)15-33-10-9-29-13-26-19-20(29)27-22(25)28-21(19)30;23-16-5-3-4-15(10-16)11-34-37(31,35-13-33-22(30)36-17-6-1-2-7-17)14-32-9-8-28-12-25-18-19(28)26-21(24)27-20(18)29;1-14(2)9-32-21(29)33-12-35-36(30,34-10-15-4-3-5-16(22)8-15)13-31-7-6-27-11-24-17-18(27)25-20(23)26-19(17)28;1-13(2)34-20(28)31-11-33-35(29,32-9-14-4-3-5-15(21)8-14)12-30-7-6-26-10-23-16-17(26)24-19(22)25-18(16)27/h2-8,11,13H,9-10,12,14-15H2,1H3,(H3,26,28,29,31);1-8,11,13H,9-10,12,14-15H2,(H3,25,27,28,30);3-5,10,12,17H,1-2,6-9,11,13-14H2,(H3,24,26,27,29);3-5,8,11,14H,6-7,9-10,12-13H2,1-2H3,(H3,23,25,26,28);3-5,8,10,13H,6-7,9,11-12H2,1-2H3,(H3,22,24,25,27) |
| InChIKey | MTOUPRZVPMIWSH-UHFFFAOYSA-N |
| XLogP | 18.77 |
| TPSA | 849.40 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 60 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2771.50 |
| LogP ≤ 5 | 18.77 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 60 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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