C89H112N37O48P9S9 — CID 22836166
1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22836166) has the molecular formula C89H112N37O48P9S9 and a molecular weight of 3035.45 g/mol. Its IUPAC name is 1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
| Compound Name | 1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione |
|---|---|
| PubChem CID | 22836166 |
| Molecular Formula | C89H112N37O48P9S9 |
| Molecular Weight | 3035.45 g/mol |
| Exact Mass | 3033.26 |
| IUPAC Name | 1-[4-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione |
| SMILES | Cc1cn(C2CC(OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(O)(=S)OCC3OC(n4cc(C)c(=O)[nH]c4=O)CC3OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3OP(O)(=S)OCC3OC(n4ccc(N)nc4=O)CC3OP(O)(=S)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)CC3O)C(COP(O)(O)=S)O2)c(=O)[nH]c1=O |
| InChI | InChI=1S/C89H112N37O48P9S9/c1-31-14-119(88(137)116-73(31)128)54-7-35(43(160-54)17-149-175(139,140)184)168-177(142,186)153-20-46-39(11-58(162-46)124-28-100-64-70(124)107-84(94)113-78(64)133)172-181(146,190)156-23-49-38(10-57(165-49)123-27-99-63-69(123)106-83(93)112-77(63)132)171-180(145,189)152-19-45-36(8-55(161-45)120-15-32(2)74(129)117-89(120)138)169-178(143,187)154-21-47-40(12-59(163-47)125-29-101-65-71(125)108-85(95)114-79(65)134)173-182(147,191)157-24-50-41(13-60(166-50)126-30-102-66-72(126)109-86(96)115-80(66)135)174-183(148,192)155-22-48-37(9-56(164-48)122-26-98-62-68(122)105-82(92)111-76(62)131)170-179(144,188)151-18-44-34(6-53(159-44)118-4-3-51(90)103-87(118)136)167-176(141,185)150-16-42-33(127)5-52(158-42)121-25-97-61-67(121)104-81(91)110-75(61)130/h3-4,14-15,25-30,33-50,52-60,127H,5-13,16-24H2,1-2H3,(H,141,185)(H,142,186)(H,143,187)(H,144,188)(H,145,189)(H,146,190)(H,147,191)(H,148,192)(H2,90,103,136)(H,116,128,137)(H,117,129,138)(H2,139,140,184)(H3,91,104,110,130)(H3,92,105,111,131)(H3,93,106,112,132)(H3,94,107,113,133)(H3,95,108,114,134)(H3,96,109,115,135) |
| InChIKey | FGSSMYXRXJPNOH-UHFFFAOYSA-N |
| XLogP | -4.04 |
| TPSA | 1170.68 Ų |
| H-Bond Donors | 26 |
| H-Bond Acceptors | 76 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 192 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3035.45 |
| LogP ≤ 5 | -4.04 |
| H-Bond Donors ≤ 5 | 26 |
| H-Bond Acceptors ≤ 10 | 76 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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