C100H150ClF2N21O21P4 — CID 158435130
2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 158435130) has the molecular formula C100H150ClF2N21O21P4 and a molecular weight of 2179.77 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.
| Compound Name | 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one |
|---|---|
| PubChem CID | 158435130 |
| Molecular Formula | C100H150ClF2N21O21P4 |
| Molecular Weight | 2179.77 g/mol |
| Exact Mass | 2177.99 |
| IUPAC Name | 2-amino-9-[2-[[(3-chlorophenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-methylphosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-(3-hexadecoxypropoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[3-hexadecoxypropoxy(pyridin-3-ylmethoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one |
| SMILES | CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CCCCCCCCCCCCCCCCOCCCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccnc1.COc1ccc(COP(C)(=O)COCCn2cnc3c(=O)[nH]c(N)nc32)cc1F.CP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1 |
| InChI | InChI=1S/C34H55FN5O6P.C33H55N6O6P.C17H21FN5O5P.C16H19ClN5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-43-22-17-23-45-47(42,46-26-29-18-16-19-30(35)25-29)28-44-24-20-40-27-37-31-32(40)38-34(36)39-33(31)41;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-42-22-17-23-44-46(41,45-26-29-18-16-19-35-25-29)28-43-24-20-39-27-36-30-31(39)37-33(34)38-32(30)40;1-26-13-4-3-11(7-12(13)18)8-28-29(2,25)10-27-6-5-23-9-20-14-15(23)21-17(19)22-16(14)24;1-27(24,26-8-11-3-2-4-12(17)7-11)10-25-6-5-22-9-19-13-14(22)20-16(18)21-15(13)23/h16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,36,38,39,41);16,18-19,25,27H,2-15,17,20-24,26,28H2,1H3,(H3,34,37,38,40);3-4,7,9H,5-6,8,10H2,1-2H3,(H3,19,21,22,24);2-4,7,9H,5-6,8,10H2,1H3,(H3,18,20,21,23) |
| InChIKey | HCDCAFFRSSZICS-UHFFFAOYSA-N |
| XLogP | 19.92 |
| TPSA | 559.52 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 73 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2179.77 |
| LogP ≤ 5 | 19.92 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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