C89H138N35O28P5 — CID 158851201
2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 158851201) has the molecular formula C89H138N35O28P5 and a molecular weight of 2301.17 g/mol. Its IUPAC name is 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate.
| Compound Name | 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate |
|---|---|
| PubChem CID | 158851201 |
| Molecular Formula | C89H138N35O28P5 |
| Molecular Weight | 2301.17 g/mol |
| Exact Mass | 2299.91 |
| IUPAC Name | 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate |
| SMILES | CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(=O)OC(C)C.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O.CCOC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OC(C)C.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N[C@H](C)C(C)=O)cc1 |
| InChI | InChI=1S/C20H24N7O5P.C19H32N7O7P.C18H30N7O6P.2C16H26N7O5P/c1-13(14(2)28)26-33(30,32-10-15-4-6-16(22-3)7-5-15)12-31-9-8-27-11-23-17-18(27)24-20(21)25-19(17)29;1-6-32-17(28)12(4)24-34(30,25-13(5)18(29)33-11(2)3)10-31-8-7-26-9-21-14-15(26)22-19(20)23-16(14)27;1-10(2)31-17(28)12(4)24-32(29,23-11(3)13(5)26)9-30-7-6-25-8-20-14-15(25)21-18(19)22-16(14)27;2*1-9(11(3)24)21-29(27,22-10(2)12(4)25)8-28-6-5-23-7-18-13-14(23)19-16(17)20-15(13)26/h4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29);9,11-13H,6-8,10H2,1-5H3,(H2,24,25,30)(H3,20,22,23,27);8,10-12H,6-7,9H2,1-5H3,(H2,23,24,29)(H3,19,21,22,27);2*7,9-10H,5-6,8H2,1-4H3,(H2,21,22,27)(H3,17,19,20,26)/t13-,33?;12-,13+,34?;11-,12-,32?;9-,10+,29?;9-,10-/m111.1/s1 |
| InChIKey | IZLVJEUFQKFUNT-SEBMEMNISA-N |
| XLogP | 2.92 |
| TPSA | 882.63 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 157 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2301.17 |
| LogP ≤ 5 | 2.92 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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