[5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C70H92N17O48P7 — CID 22891901

About [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 22891901) has the molecular formula C70H92N17O48P7 and a molecular weight of 2156.40 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 22891901
• Molecular Formula: C70H92N17O48P7
• Molecular Weight: 2156.40 g/mol
• Exact Mass: 2155.34
• IUPAC Name: [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn(C2CC(OP(=O)(O)O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C70H92N17O48P7/c1-29-14-81(65(95)75-59(29)89)49-7-35(42(20-88)122-49)130-137(104,105)117-22-44-37(9-51(124-44)83-16-31(3)61(91)77-67(83)97)132-139(108,109)119-24-46-40(12-54(126-46)86-19-34(6)64(94)80-70(86)100)134-141(112,113)121-26-48-41(13-55(128-48)87-28-74-56-57(71)72-27-73-58(56)87)135-142(114,115)120-25-47-39(11-53(127-47)85-18-33(5)63(93)79-69(85)99)133-140(110,111)118-23-45-38(10-52(125-45)84-17-32(4)62(92)78-68(84)98)131-138(106,107)116-21-43-36(129-136(101,102)103)8-50(123-43)82-15-30(2)60(90)76-66(82)96/h14-19,27-28,35-55,88H,7-13,20-26H2,1-6H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H2,71,72,73)(H,75,89,95)(H,76,90,96)(H,77,91,97)(H,78,92,98)(H,79,93,99)(H,80,94,100)(H2,101,102,103)
• InChIKey: XPWAQTKJLZXAAX-UHFFFAOYSA-N
• XLogP: -2.94
• TPSA: 884.94 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 51
• Rotatable Bonds: 40
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.40
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 22891901) is [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cn(C2CC(OP(=O)(O)O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cnc5c(N)ncnc54)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is XPWAQTKJLZXAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H92N17O48P7/c1-29-14-81(65(95)75-59(29)89)49-7-35(42(20-88)122-49)130-137(104,105)117-22-44-37(9-51(124-44)83-16-31(3)61(91)77-67(83)97)132-139(108,109)119-24-46-40(12-54(126-46)86-19-34(6)64(94)80-70(86)100)134-141(112,113)121-26-48-41(13-55(128-48)87-28-74-56-57(71)72-27-73-58(56)87)135-142(114,115)120-25-47-39(11-53(127-47)85-18-33(5)63(93)79-69(85)99)133-140(110,111)118-23-45-38(10-52(125-45)84-17-32(4)62(92)78-68(84)98)131-138(106,107)116-21-43-36(129-136(101,102)103)8-50(123-43)82-15-30(2)60(90)76-66(82)96/h14-19,27-28,35-55,88H,7-13,20-26H2,1-6H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H2,71,72,73)(H,75,89,95)(H,76,90,96)(H,77,91,97)(H,78,92,98)(H,79,93,99)(H,80,94,100)(H2,101,102,103).

What are the key properties of [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

[5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2156.40 g/mol, XLogP of -2.94, 40 rotatable bonds, 16 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]oxolan-3-yl] [3-[hydroxy-[[3-[hydroxy-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 22891901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).