C109H113N29O29 — CID 157148878
2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]acetic acid;3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]propanoic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-2-carboxylic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-3-carboxylic acid;(2S)-2-[2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-oxoethyl]pentanedioic acid;(3R)-1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 157148878) has the molecular formula C109H113N29O29 and a molecular weight of 2293.28 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]acetic acid;3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]propanoic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-2-carboxylic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-3-carboxylic acid;(2S)-2-[2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-oxoethyl]pentanedioic acid;(3R)-1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrrolidine-3-carboxylic acid.
| Compound Name | 2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]acetic acid;3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]propanoic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-2-carboxylic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-3-carboxylic acid;(2S)-2-[2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-oxoethyl]pentanedioic acid;(3R)-1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrrolidine-3-carboxylic acid |
|---|---|
| PubChem CID | 157148878 |
| Molecular Formula | C109H113N29O29 |
| Molecular Weight | 2293.28 g/mol |
| Exact Mass | 2291.83 |
| IUPAC Name | 2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]acetic acid;3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)anilino]propanoic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-2-carboxylic acid;1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)benzoyl]piperidine-3-carboxylic acid;(2S)-2-[2-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-2-oxoethyl]pentanedioic acid;(3R)-1-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]pyrrolidine-3-carboxylic acid |
| SMILES | CCOc1cc(C(=O)C[C@H](CCC(=O)O)C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(C(=O)N2CCCCC2C(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(N2CC[C@@H](C(=O)O)C2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(NCC(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.CCOc1cc(NCCC(=O)O)ccc1-c1nc2nc[nH]c2c(=O)[nH]1 |
| InChI | InChI=1S/2C20H21N5O5.C20H20N4O7.C18H19N5O4.C16H17N5O4.C15H15N5O4/c1-2-30-14-8-11(19(27)25-7-3-4-12(9-25)20(28)29)5-6-13(14)16-23-17-15(18(26)24-16)21-10-22-17;1-2-30-14-9-11(19(27)25-8-4-3-5-13(25)20(28)29)6-7-12(14)16-23-17-15(18(26)24-16)21-10-22-17;1-2-31-14-8-10(13(25)7-11(20(29)30)4-6-15(26)27)3-5-12(14)17-23-18-16(19(28)24-17)21-9-22-18;1-2-27-13-7-11(23-6-5-10(8-23)18(25)26)3-4-12(13)15-21-16-14(17(24)22-15)19-9-20-16;1-2-25-11-7-9(17-6-5-12(22)23)3-4-10(11)14-20-15-13(16(24)21-14)18-8-19-15;1-2-24-10-5-8(16-6-11(21)22)3-4-9(10)13-19-14-12(15(23)20-13)17-7-18-14/h5-6,8,10,12H,2-4,7,9H2,1H3,(H,28,29)(H2,21,22,23,24,26);6-7,9-10,13H,2-5,8H2,1H3,(H,28,29)(H2,21,22,23,24,26);3,5,8-9,11H,2,4,6-7H2,1H3,(H,26,27)(H,29,30)(H2,21,22,23,24,28);3-4,7,9-10H,2,5-6,8H2,1H3,(H,25,26)(H2,19,20,21,22,24);3-4,7-8,17H,2,5-6H2,1H3,(H,22,23)(H2,18,19,20,21,24);3-5,7,16H,2,6H2,1H3,(H,21,22)(H2,17,18,19,20,23)/t;;11-;10-;;/m..01../s1 |
| InChIKey | ALAGJSZJFWLEMI-PWRZHLQVSA-N |
| XLogP | 9.72 |
| TPSA | 848.05 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 167 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2293.28 |
| LogP ≤ 5 | 9.72 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 37 |