C91H112N36O18 — CID 160887259
1,3-diethyl-7-methyl-8-phenylpurine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethyl-8-phenylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione (PubChem CID 160887259) has the molecular formula C91H112N36O18 and a molecular weight of 1998.13 g/mol. Its IUPAC name is 1,3-diethyl-7-methyl-8-phenylpurine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethyl-8-phenylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione.
| Compound Name | 1,3-diethyl-7-methyl-8-phenylpurine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethyl-8-phenylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione |
|---|---|
| PubChem CID | 160887259 |
| Molecular Formula | C91H112N36O18 |
| Molecular Weight | 1998.13 g/mol |
| Exact Mass | 1996.90 |
| IUPAC Name | 1,3-diethyl-7-methyl-8-phenylpurine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethyl-8-phenylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione |
| SMILES | CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)c2[nH]cnc2n(CC(C)C)c1=O.CCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(CC)c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O |
| InChI | InChI=1S/C16H18N4O2.C14H14N4O2.C12H18N4O2.C11H16N4O2.3C8H10N4O2.2C7H8N4O2/c1-4-19-14-12(15(21)20(5-2)16(19)22)18(3)13(17-14)11-9-7-6-8-10-11;1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)9-7-5-4-6-8-9;1-4-5-15-11(17)9-10(14-7-13-9)16(12(15)18)6-8(2)3;1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;2*1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h6-10H,4-5H2,1-3H3;4-8H,1-3H3;7-8H,4-6H2,1-3H3,(H,13,14);7H,3-6H2,1-2H3,(H,12,13);4H,1-3H3;2*4H,2-3H2,1H3,(H,9,10)(H,11,13,14);3H,1-2H3,(H,9,13);3H,1-2H3,(H,8,9) |
| InChIKey | SNUNUPQVSROSDS-UHFFFAOYSA-N |
| XLogP | 0.44 |
| TPSA | 643.26 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 145 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1998.13 |
| LogP ≤ 5 | 0.44 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 46 |