C103H184N37O37P9 — CID 139527224
N-[(Z)-3-amino-3-iminoprop-1-enyl]-N-[4-[[3-[[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]amino]-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]-(methylamino)phosphoryl]-6-[[[2-[[[[3-[[2-[[[2-[[[2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[[3-[dimethylamino(propan-2-yl)phosphoryl]oxy-2-[1-(4-methyl-2-oxopyrimidin-1-yl)propoxy]propyl]amino]phosphoryl]oxymethyl]morpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propyl]amino]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]acetamide (PubChem CID 139527224) has the molecular formula C103H184N37O37P9 and a molecular weight of 2811.59 g/mol. Its IUPAC name is N-[(Z)-3-amino-3-iminoprop-1-enyl]-N-[4-[[3-[[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]amino]-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]-(methylamino)phosphoryl]-6-[[[2-[[[[3-[[2-[[[2-[[[2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[[3-[dimethylamino(propan-2-yl)phosphoryl]oxy-2-[1-(4-methyl-2-oxopyrimidin-1-yl)propoxy]propyl]amino]phosphoryl]oxymethyl]morpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propyl]amino]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]acetamide.
| Compound Name | N-[(Z)-3-amino-3-iminoprop-1-enyl]-N-[4-[[3-[[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]amino]-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]-(methylamino)phosphoryl]-6-[[[2-[[[[3-[[2-[[[2-[[[2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[[3-[dimethylamino(propan-2-yl)phosphoryl]oxy-2-[1-(4-methyl-2-oxopyrimidin-1-yl)propoxy]propyl]amino]phosphoryl]oxymethyl]morpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propyl]amino]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]acetamide |
|---|---|
| PubChem CID | 139527224 |
| Molecular Formula | C103H184N37O37P9 |
| Molecular Weight | 2811.59 g/mol |
| Exact Mass | 2810.13 |
| IUPAC Name | N-[(Z)-3-amino-3-iminoprop-1-enyl]-N-[4-[[3-[[[6-(2-amino-6-oxo-1H-purin-9-yl)-4-methylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]amino]-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propoxy]-(methylamino)phosphoryl]-6-[[[2-[[[[3-[[2-[[[2-[[[2-(4-amino-2-oxopyrimidin-1-yl)-6-[[dimethylamino-[[3-[dimethylamino(propan-2-yl)phosphoryl]oxy-2-[1-(4-methyl-2-oxopyrimidin-1-yl)propoxy]propyl]amino]phosphoryl]oxymethyl]morpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(methylamino)phosphoryl]oxymethyl]-6-methylmorpholin-4-yl]-(dimethylamino)phosphoryl]oxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]propyl]amino]-(dimethylamino)phosphoryl]oxymethyl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]-(dimethylamino)phosphoryl]oxymethyl]morpholin-2-yl]acetamide |
| SMILES | [H]/N=C(N)/C=C\N(C(C)=O)C1CN(P(=O)(NC)OCC(CNP(=O)(OCC2CN(C)CC(n3cnc4c(=O)[nH]c(N)nc43)O2)N(C)C)OC(CC)n2cc(C)c(=O)[nH]c2=O)CC(COP(=O)(N(C)C)N2CC(COP(=O)(NCC(COP(=O)(N(C)C)N3CC(C)OC(COP(=O)(NC)N4CC(C)OC(COP(=O)(NC)N5CC(COP(=O)(NCC(COP(=O)(C(C)C)N(C)C)OC(CC)n6ccc(C)nc6=O)N(C)C)OC(n6ccc(N)nc6=O)C5)C4)C3)OC(CC)n3cc(C)c(=O)[nH]c3=O)N(C)C)OC(n3cc(C)c(=O)[nH]c3=O)C2)O1 |
| InChI | InChI=1S/C103H184N37O37P9/c1-29-85(135-35-32-70(9)115-99(135)146)171-74(56-160-178(151,66(4)5)122(16)17)38-112-183(156,124(20)21)165-62-80-48-131(54-90(176-80)136-37-34-84(106)116-100(136)147)181(154,110-15)163-60-78-47-129(44-71(10)169-78)179(152,108-13)162-61-79-50-132(45-72(11)170-79)185(158,126(24)25)167-58-76(173-87(31-3)138-42-68(7)95(143)120-102(138)149)40-114-184(157,125(22)23)166-63-82-51-133(55-91(177-82)139-43-69(8)96(144)121-103(139)150)186(159,127(26)27)168-64-81-49-130(53-89(175-81)134(73(12)141)36-33-83(104)105)180(153,109-14)161-57-75(172-86(30-2)137-41-67(6)94(142)119-101(137)148)39-113-182(155,123(18)19)164-59-77-46-128(28)52-88(174-77)140-65-111-92-93(140)117-98(107)118-97(92)145/h32-37,41-43,65-66,71-72,74-82,85-91H,29-31,38-40,44-64H2,1-28H3,(H3,104,105)(H,108,152)(H,109,153)(H,110,154)(H,112,156)(H,113,155)(H,114,157)(H2,106,116,147)(H,119,142,148)(H,120,143,149)(H,121,144,150)(H3,107,117,118,145)/b36-33- |
| InChIKey | CDQNKQYXHLXJKG-NECWGFRUSA-N |
| XLogP | 2.71 |
| TPSA | 850.98 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 69 |
| Heavy Atoms | 186 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2811.59 |
| LogP ≤ 5 | 2.71 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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