C112H144N25O30P5S5 — CID 157353615
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate (PubChem CID 157353615) has the molecular formula C112H144N25O30P5S5 and a molecular weight of 2635.73 g/mol. Its IUPAC name is S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate.
| Compound Name | S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate |
|---|---|
| PubChem CID | 157353615 |
| Molecular Formula | C112H144N25O30P5S5 |
| Molecular Weight | 2635.73 g/mol |
| Exact Mass | 2633.78 |
| IUPAC Name | S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] cyclobutanecarbothioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] ethanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methylphenyl)methoxy]phosphoryl]oxyethyl] propanethioate;S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxyethyl] 4-methylbenzenecarbothioate |
| SMILES | CC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CCC(=O)SCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.Cc1ccc(C(=O)SCCOP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C(C)(C)C)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCCSC(=O)C2CCC2)cc1 |
| InChI | InChI=1S/C25H28N5O6PS.C23H30N5O6PS.C23H32N5O6PS.C21H28N5O6PS.C20H26N5O6PS/c1-18-7-9-20(10-8-18)24(32)38-14-13-35-37(33,36-15-19-5-3-2-4-6-19)17-34-12-11-30-16-27-21-22(30)28-25(26)29-23(21)31;1-16-5-7-17(8-6-16)13-34-35(31,33-11-12-36-22(30)18-3-2-4-18)15-32-10-9-28-14-25-19-20(28)26-23(24)27-21(19)29;1-16-5-7-17(8-6-16)13-34-35(31,33-11-12-36-21(30)23(2,3)4)15-32-10-9-28-14-25-18-19(28)26-22(24)27-20(18)29;1-3-17(27)34-11-10-31-33(29,32-12-16-6-4-15(2)5-7-16)14-30-9-8-26-13-23-18-19(26)24-21(22)25-20(18)28;1-14-3-5-16(6-4-14)11-31-32(28,30-9-10-33-15(2)26)13-29-8-7-25-12-22-17-18(25)23-20(21)24-19(17)27/h2-10,16H,11-15,17H2,1H3,(H3,26,28,29,31);5-8,14,18H,2-4,9-13,15H2,1H3,(H3,24,26,27,29);5-8,14H,9-13,15H2,1-4H3,(H3,24,26,27,29);4-7,13H,3,8-12,14H2,1-2H3,(H3,22,24,25,28);3-6,12H,7-11,13H2,1-2H3,(H3,21,23,24,27) |
| InChIKey | BHUYVXIPZQFGAM-UHFFFAOYSA-N |
| XLogP | 16.94 |
| TPSA | 757.10 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2635.73 |
| LogP ≤ 5 | 16.94 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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