C108H135N48O57P11S11 — CID 22836172
1-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[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]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22836172) has the molecular formula C108H135N48O57P11S11 and a molecular weight of 3711.00 g/mol. Its IUPAC name is 1-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[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]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
| Compound Name | 1-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[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]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione |
|---|---|
| PubChem CID | 22836172 |
| Molecular Formula | C108H135N48O57P11S11 |
| Molecular Weight | 3711.00 g/mol |
| Exact Mass | 3708.32 |
| IUPAC Name | 1-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[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]oxyoxolan-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(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)(=S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(O)(=S)OC3CC(n4ccc(N)nc4=O)OC3COP(O)(=S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(O)(=S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(O)(=S)OC3CC(n4cnc5c(=O)[nH]c(N)nc54)OC3COP(O)(O)=S)O2)c(=O)[nH]c1=O |
| InChI | InChI=1S/C108H135N48O57P11S11/c1-37-17-148(108(169)145-89(37)158)65-9-41(206-217(174,228)188-24-55-46(14-70(199-55)154-34-124-78-86(154)134-103(116)142-95(78)164)211-222(179,233)192-28-59-48(16-72(203-59)156-36-126-80-88(156)136-105(118)144-97(80)166)213-224(181,235)191-26-57-43(11-67(201-57)151-31-121-75-83(151)131-100(113)139-92(75)161)208-219(176,230)184-20-51-39(7-63(194-51)146-4-2-60(109)127-106(146)167)204-215(172,226)183-18-49-38(157)6-62(193-49)149-29-119-73-81(149)129-98(111)137-90(73)159)53(196-65)22-186-221(178,232)210-45-13-69(153-33-123-77-85(153)133-102(115)141-94(77)163)198-54(45)23-187-216(173,227)205-40-8-64(147-5-3-61(110)128-107(147)168)195-52(40)21-185-220(177,231)209-44-12-68(152-32-122-76-84(152)132-101(114)140-93(76)162)202-58(44)27-190-223(180,234)212-47-15-71(155-35-125-79-87(155)135-104(117)143-96(79)165)200-56(47)25-189-218(175,229)207-42-10-66(197-50(42)19-182-214(170,171)225)150-30-120-74-82(150)130-99(112)138-91(74)160/h2-5,17,29-36,38-59,62-72,157H,6-16,18-28H2,1H3,(H,172,226)(H,173,227)(H,174,228)(H,175,229)(H,176,230)(H,177,231)(H,178,232)(H,179,233)(H,180,234)(H,181,235)(H2,109,127,167)(H2,110,128,168)(H,145,158,169)(H2,170,171,225)(H3,111,129,137,159)(H3,112,130,138,160)(H3,113,131,139,161)(H3,114,132,140,162)(H3,115,133,141,163)(H3,116,134,142,164)(H3,117,135,143,165)(H3,118,136,144,166) |
| InChIKey | DCJCZXNWXZVQAO-UHFFFAOYSA-N |
| XLogP | -4.82 |
| TPSA | 1451.75 Ų |
| H-Bond Donors | 32 |
| H-Bond Acceptors | 95 |
| Rotatable Bonds | 64 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3711.00 |
| LogP ≤ 5 | -4.82 |
| H-Bond Donors ≤ 5 | 32 |
| H-Bond Acceptors ≤ 10 | 95 |
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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