C120H197N57O41P10 — CID 176645203
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(6R)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2,6-diamino-1,6-dihydropurin-9-yl)-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate (PubChem CID 176645203) has the molecular formula C120H197N57O41P10 and a molecular weight of 3403.99 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(6R)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2,6-diamino-1,6-dihydropurin-9-yl)-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate.
| Compound Name | 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(6R)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2,6-diamino-1,6-dihydropurin-9-yl)-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate |
|---|---|
| PubChem CID | 176645203 |
| Molecular Formula | C120H197N57O41P10 |
| Molecular Weight | 3403.99 g/mol |
| Exact Mass | 3402.25 |
| IUPAC Name | 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-[[(6R)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-6-(4-amino-2-oxopyrimidin-1-yl)-4-[[(6R)-4-[[(6R)-4-[[(6R)-6-(2,6-diamino-1,6-dihydropurin-9-yl)-4-[dimethylamino(methoxy)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]-6-(6-aminopurin-9-yl)morpholin-2-yl]methoxy-(dimethylamino)phosphoryl]piperazine-1-carboxylate |
| SMILES | COP(=O)(N(C)C)N1CC(COP(=O)(N(C)C)N2CC(COP(=O)(N(C)C)N3CC(COP(=O)(N(C)C)N4CC(COP(=O)(N(C)C)N5CC(COP(=O)(N(C)C)N6CC(COP(=O)(N(C)C)N7CC(COP(=O)(N(C)C)N8CC(COP(=O)(N(C)C)N9CC(COP(=O)(N(C)C)N%10CCN(C(=O)OCCOCCOCCO)CC%10)O[C@@H](n%10cnc%11c(N)ncnc%11%10)C9)O[C@@H](n9cnc%10c(N)ncnc%109)C8)O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6ccc(N)nc6=O)C5)O[C@@H](n5ccc(N)nc5=O)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O[C@@H](n3cc(C)c(=O)[nH]c3=O)C2)O[C@@H](n2cnc3c2N=C(N)NC3N)C1 |
| InChI | InChI=1S/C120H197N57O41P10/c1-75-38-171(118(184)146-111(75)179)90-51-163(223(191,152(11)12)202-59-77-40-160(219(187,197-23)148(3)4)53-95(217-77)176-73-138-100-105(126)142-114(127)143-109(100)176)44-81(213-90)63-206-224(192,153(13)14)164-43-80(212-91(52-164)172-39-76(2)112(180)147-119(172)185)62-205-222(190,151(9)10)162-41-78(210-89(50-162)170-27-25-87(122)141-117(170)183)60-203-221(189,150(7)8)161-42-79(211-88(49-161)169-26-24-86(121)140-116(169)182)61-204-225(193,154(15)16)166-46-84(216-93(55-166)174-71-136-98-103(124)130-68-133-107(98)174)65-208-228(196,157(21)22)168-48-85(218-96(57-168)177-74-139-101-110(177)144-115(128)145-113(101)181)66-209-227(195,156(19)20)167-47-83(215-94(56-167)175-72-137-99-104(125)131-69-134-108(99)175)64-207-226(194,155(17)18)165-45-82(214-92(54-165)173-70-135-97-102(123)129-67-132-106(97)173)58-201-220(188,149(5)6)159-30-28-158(29-31-159)120(186)200-37-36-199-35-34-198-33-32-178/h24-27,38-39,67-74,77-85,88-96,105,178H,28-37,40-66,126H2,1-23H3,(H2,121,140,182)(H2,122,141,183)(H2,123,129,132)(H2,124,130,133)(H2,125,131,134)(H3,127,142,143)(H,146,179,184)(H,147,180,185)(H3,128,144,145,181)/t77?,78?,79?,80?,81?,82?,83?,84?,85?,88-,89-,90-,91-,92-,93-,94-,95-,96-,105?,219?,220?,221?,222?,223?,224?,225?,226?,227?,228?/m1/s1 |
| InChIKey | FYADPBIYBZEVLI-ZHLTWJLWSA-N |
| XLogP | -1.17 |
| TPSA | 1103.34 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 74 |
| Rotatable Bonds | 65 |
| Heavy Atoms | 228 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3403.99 |
| LogP ≤ 5 | -1.17 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 74 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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