[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C60H66N20O22P4S4 — CID 102589182

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 102589182) has the molecular formula C60H66N20O22P4S4 and a molecular weight of 1671.47 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 102589182
• Molecular Formula: C60H66N20O22P4S4
• Molecular Weight: 1671.47 g/mol
• Exact Mass: 1670.25
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OCCc2ccc(-c3ccc(-c4ccc(-c5ccc(CCOP(=O)(O)O[C@H]6C[C@H](n7cnc8c(N)ncnc87)O[C@@H]6COP(=O)(O)O[C@H]6C[C@H](n7cnc8c(N)ncnc87)O[C@@H]6CO)s5)s4)s3)s2)[C@@H](CO)O1
• InChI: InChI=1S/C60H66N20O22P4S4/c61-53-49-57(69-21-65-53)77(25-73-49)45-13-31(35(17-81)95-45)99-105(87,88)93-19-37-33(15-47(97-37)79-27-75-51-55(63)67-23-71-59(51)79)101-103(83,84)91-11-9-29-1-3-39(107-29)41-5-7-43(109-41)44-8-6-42(110-44)40-4-2-30(108-40)10-12-92-104(85,86)102-34-16-48(80-28-76-52-56(64)68-24-72-60(52)80)98-38(34)20-94-106(89,90)100-32-14-46(96-36(32)18-82)78-26-74-50-54(62)66-22-70-58(50)78/h1-8,21-28,31-38,45-48,81-82H,9-20H2,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,61,65,69)(H2,62,66,70)(H2,63,67,71)(H2,64,68,72)/t31-,32-,33-,34-,35+,36+,37+,38+,45+,46+,47+,48+/m0/s1
• InChIKey: ZERNWVCBOMXVLI-ZGHQIJMOSA-N
• XLogP: 6.85
• TPSA: 578.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.47
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 102589182) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(O)OCCc2ccc(-c3ccc(-c4ccc(-c5ccc(CCOP(=O)(O)O[C@H]6C[C@H](n7cnc8c(N)ncnc87)O[C@@H]6COP(=O)(O)O[C@H]6C[C@H](n7cnc8c(N)ncnc87)O[C@@H]6CO)s5)s4)s3)s2)[C@@H](CO)O1.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is ZERNWVCBOMXVLI-ZGHQIJMOSA-N. The full InChI is InChI=1S/C60H66N20O22P4S4/c61-53-49-57(69-21-65-53)77(25-73-49)45-13-31(35(17-81)95-45)99-105(87,88)93-19-37-33(15-47(97-37)79-27-75-51-55(63)67-23-71-59(51)79)101-103(83,84)91-11-9-29-1-3-39(107-29)41-5-7-43(109-41)44-8-6-42(110-44)40-4-2-30(108-40)10-12-92-104(85,86)102-34-16-48(80-28-76-52-56(64)68-24-72-60(52)80)98-38(34)20-94-106(89,90)100-32-14-46(96-36(32)18-82)78-26-74-50-54(62)66-22-70-58(50)78/h1-8,21-28,31-38,45-48,81-82H,9-20H2,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H2,61,65,69)(H2,62,66,70)(H2,63,67,71)(H2,64,68,72)/t31-,32-,33-,34-,35+,36+,37+,38+,45+,46+,47+,48+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1671.47 g/mol, XLogP of 6.85, 31 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[2-[5-[5-[5-[5-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 102589182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).