C91H114N34O53P8 — CID 177450270
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[1-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 177450270) has the molecular formula C91H114N34O53P8 and a molecular weight of 2779.89 g/mol. Its IUPAC name is [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[1-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.
| Compound Name | [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[1-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate |
|---|---|
| PubChem CID | 177450270 |
| Molecular Formula | C91H114N34O53P8 |
| Molecular Weight | 2779.89 g/mol |
| Exact Mass | 2778.52 |
| IUPAC Name | [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[1-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate |
| SMILES | Cc1cn(C2CC(OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(=O)(O)OCC3OC(n4ccc(N)nc4=O)CC3O)C(COP(=O)(O)OC3CC(n4cnc5c(N)ncnc54)OC3COP(C)(=O)OC3C4OCC3(COP(=O)(O)OC3CC(n5cnc6c(N)ncnc65)OC3COP(=O)(O)OC3CC(n5cnc6c(=O)[nH]c(N)nc65)OC3COP(=O)(O)OC3CC(n5cc(C)c(=O)[nH]c5=O)OC3COP(=O)(O)OC3CC(n5cnc6c(=O)[nH]c(N)nc65)OC3CO)OC4n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |
| InChI | InChI=1S/C91H114N34O53P8/c1-35-15-118(88(135)114-77(35)128)56-9-40(49(164-56)21-156-181(141,142)171-39-8-60(162-46(39)18-126)123-32-104-65-74(123)108-84(95)111-80(65)131)172-183(145,146)159-24-52-44(14-62(169-52)125-34-106-67-76(125)110-86(97)113-82(67)133)176-185(149,150)160-25-53-45(12-59(167-53)122-31-103-64-71(94)99-29-101-73(64)122)177-186(151,152)161-27-91-26-153-68(83(170-91)120-17-37(3)79(130)116-90(120)137)69(91)178-179(4,138)154-20-48-42(11-58(166-48)121-30-102-63-70(93)98-28-100-72(63)121)174-184(147,148)157-22-50-41(10-57(165-50)119-16-36(2)78(129)115-89(119)136)173-182(143,144)158-23-51-43(13-61(168-51)124-33-105-66-75(124)109-85(96)112-81(66)132)175-180(139,140)155-19-47-38(127)7-55(163-47)117-6-5-54(92)107-87(117)134/h5-6,15-17,28-34,38-53,55-62,68-69,83,126-127H,7-14,18-27H2,1-4H3,(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H2,92,107,134)(H2,93,98,100)(H2,94,99,101)(H,114,128,135)(H,115,129,136)(H,116,130,137)(H3,95,108,111,131)(H3,96,109,112,132)(H3,97,110,113,133) |
| InChIKey | MVLWKOCHPWWWRT-UHFFFAOYSA-N |
| XLogP | -3.55 |
| TPSA | 1192.11 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 74 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 186 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2779.89 |
| LogP ≤ 5 | -3.55 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 74 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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