C78H119N9O40P5S2+ — CID 161409499
(2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene (PubChem CID 161409499) has the molecular formula C78H119N9O40P5S2+ and a molecular weight of 2041.84 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene.
| Compound Name | (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene |
|---|---|
| PubChem CID | 161409499 |
| Molecular Formula | C78H119N9O40P5S2+ |
| Molecular Weight | 2041.84 g/mol |
| Exact Mass | 2040.57 |
| IUPAC Name | (2S)-2-amino-4-[[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-hydroxyphosphoryl]butanoic acid;(2S)-2-amino-4-[hydroxy-[hydroxy-(5-nitrofuran-2-yl)methyl]phosphoryl]butanoic acid;[(5-aminoperoxythiophen-2-yl)-hydroxymethyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;hydroxy-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-oxophosphanium;[hydroxy-(5-nitrofuran-2-yl)methyl]-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]phosphinic acid;methane;3-methylpenta-1,4-diene |
| SMILES | C.C.C.C.C.C=CC(C)C=C.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc(OON)s1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)NC(=O)OCc1ccccc1.COC(=O)[C@H](CC[P+](=O)O)NC(=O)OCc1ccccc1.NOOc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)s1.N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])o1)C(=O)O |
| InChI | InChI=1S/C18H21N2O10P.C18H23N2O9PS.C13H16NO6P.C9H13N2O8P.C9H15N2O7PS.C6H10.5CH4/c1-28-16(21)13(19-18(23)29-11-12-5-3-2-4-6-12)9-10-31(26,27)17(22)14-7-8-15(30-14)20(24)25;1-26-16(21)13(20-18(23)27-11-12-5-3-2-4-6-12)9-10-30(24,25)17(22)14-7-8-15(31-14)28-29-19;1-19-12(15)11(7-8-21(17)18)14-13(16)20-9-10-5-3-2-4-6-10;10-5(8(12)13)3-4-20(17,18)9(14)6-1-2-7(19-6)11(15)16;10-5(8(12)13)3-4-19(15,16)9(14)6-1-2-7(20-6)17-18-11;1-4-6(3)5-2;;;;;/h2-8,13,17,22H,9-11H2,1H3,(H,19,23)(H,26,27);2-8,13,17,22H,9-11,19H2,1H3,(H,20,23)(H,24,25);2-6,11H,7-9H2,1H3,(H-,14,16,17,18);1-2,5,9,14H,3-4,10H2,(H,12,13)(H,17,18);1-2,5,9,14H,3-4,10-11H2,(H,12,13)(H,15,16);4-6H,1-2H2,3H3;5*1H4/p+1/t2*13-,17?;11-;2*5-,9?;;;;;;/m00000....../s1 |
| InChIKey | BEIQYOVXVJWHLQ-YUCNJBIISA-O |
| XLogP | 11.36 |
| TPSA | 789.47 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2041.84 |
| LogP ≤ 5 | 11.36 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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