[(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid

C55H85N15O23P4S2 — CID 89105311

About [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid

[(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid (PubChem CID 89105311) has the molecular formula C55H85N15O23P4S2 and a molecular weight of 1512.40 g/mol. Its IUPAC name is [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid.

Molecular Properties

• Compound Name: [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid
• PubChem CID: 89105311
• Molecular Formula: C55H85N15O23P4S2
• Molecular Weight: 1512.40 g/mol
• Exact Mass: 1511.43
• IUPAC Name: [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCCSP(=O)(O)OC1[C@@H]2OCC[C@@]1(COP(O)(=S)O[C@H]1C(O)[C@@H](COP(=O)(O)O[C@H]3C(OC)[C@@H](COP(=O)(O)OCCO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]1n1cnc3c(N)ncnc31)O[C@H]2n1cnc2c(N)ncnc21
• InChI: InChI=1S/C55H85N15O23P4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(72)82-23-24-99-96(78,79)93-45-44-54(70-33-67-39-48(58)61-30-64-51(39)70)90-55(45,19-21-83-44)27-87-97(80,98)92-42-40(73)34(88-52(42)68-31-65-37-46(56)59-28-62-49(37)68)25-86-95(76,77)91-43-41(81-2)35(26-85-94(74,75)84-22-20-71)89-53(43)69-32-66-38-47(57)60-29-63-50(38)69/h28-35,40-45,52-54,71,73H,3-27H2,1-2H3,(H,74,75)(H,76,77)(H,78,79)(H,80,98)(H2,56,59,62)(H2,57,60,63)(H2,58,61,64)/t34-,35-,40?,41?,42+,43+,44+,45?,52-,53-,54-,55+,97?/m1/s1
• InChIKey: QSAMGBRRSUDBKC-JLAIXFJUSA-N
• XLogP: 5.75
• TPSA: 518.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 42
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.40
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid?

The IUPAC name of [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid (CID 89105311) is [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid.

What is the SMILES notation for [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid?

The canonical SMILES for [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid is CCCCCCCCCCCCCCCCCC(=O)OCCSP(=O)(O)OC1[C@@H]2OCC[C@@]1(COP(O)(=S)O[C@H]1C(O)[C@@H](COP(=O)(O)O[C@H]3C(OC)[C@@H](COP(=O)(O)OCCO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]1n1cnc3c(N)ncnc31)O[C@H]2n1cnc2c(N)ncnc21.

What is the InChIKey of [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid?

The InChIKey is QSAMGBRRSUDBKC-JLAIXFJUSA-N. The full InChI is InChI=1S/C55H85N15O23P4S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(72)82-23-24-99-96(78,79)93-45-44-54(70-33-67-39-48(58)61-30-64-51(39)70)90-55(45,19-21-83-44)27-87-97(80,98)92-42-40(73)34(88-52(42)68-31-65-37-46(56)59-28-62-49(37)68)25-86-95(76,77)91-43-41(81-2)35(26-85-94(74,75)84-22-20-71)89-53(43)69-32-66-38-47(57)60-29-63-50(38)69/h28-35,40-45,52-54,71,73H,3-27H2,1-2H3,(H,74,75)(H,76,77)(H,78,79)(H,80,98)(H2,56,59,62)(H2,57,60,63)(H2,58,61,64)/t34-,35-,40?,41?,42+,43+,44+,45?,52-,53-,54-,55+,97?/m1/s1.

What are the key properties of [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid?

[(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid has a molecular weight of 1512.40 g/mol, XLogP of 5.75, 42 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,7R)-7-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(2-hydroxyethoxy)phosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy-(2-octadecanoyloxyethylsulfanyl)phosphinic acid is sourced from PubChem (CID 89105311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).