C114H134N25O35P5 — CID 158258847
2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 158258847) has the molecular formula C114H134N25O35P5 and a molecular weight of 2569.34 g/mol. Its IUPAC name is 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate.
| Compound Name | 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate |
|---|---|
| PubChem CID | 158258847 |
| Molecular Formula | C114H134N25O35P5 |
| Molecular Weight | 2569.34 g/mol |
| Exact Mass | 2567.82 |
| IUPAC Name | 2-amino-9-[2-[[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-[2-(4-methylphenyl)-2-oxoethoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one);[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl methyl carbonate;[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]oxymethyl propan-2-yl carbonate |
| SMILES | CC(C)OC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COC(=O)OCOP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.COc1cc(C(=O)COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)cc2)ccc1C.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)c2ccc(C)cc2)cc1 |
| InChI | InChI=1S/C26H30N5O7P.2C25H28N5O6P.C20H26N5O8P.C18H22N5O8P/c1-17-4-7-19(8-5-17)13-37-39(34,38-14-21(32)20-9-6-18(2)22(12-20)35-3)16-36-11-10-31-15-28-23-24(31)29-26(27)30-25(23)33;2*1-17-3-7-19(8-4-17)13-35-37(33,36-14-21(31)20-9-5-18(2)6-10-20)16-34-12-11-30-15-27-22-23(30)28-25(26)29-24(22)32;1-14(2)33-20(27)30-12-32-34(28,31-10-15-6-4-3-5-7-15)13-29-9-8-25-11-22-16-17(25)23-19(21)24-18(16)26;1-27-18(25)29-11-31-32(26,30-9-13-5-3-2-4-6-13)12-28-8-7-23-10-20-14-15(23)21-17(19)22-16(14)24/h4-9,12,15H,10-11,13-14,16H2,1-3H3,(H3,27,29,30,33);2*3-10,15H,11-14,16H2,1-2H3,(H3,26,28,29,32);3-7,11,14H,8-10,12-13H2,1-2H3,(H3,21,23,24,26);2-6,10H,7-9,11-12H2,1H3,(H3,19,21,22,24) |
| InChIKey | GHPVIRHISAVCAA-UHFFFAOYSA-N |
| XLogP | 15.28 |
| TPSA | 803.25 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 55 |
| Rotatable Bonds | 60 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2569.34 |
| LogP ≤ 5 | 15.28 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 55 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|