[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid

C39H47ClN10O12P2S — CID 44613469

About [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid (PubChem CID 44613469) has the molecular formula C39H47ClN10O12P2S and a molecular weight of 977.33 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid
• PubChem CID: 44613469
• Molecular Formula: C39H47ClN10O12P2S
• Molecular Weight: 977.33 g/mol
• Exact Mass: 976.23
• IUPAC Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid
• SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCSP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)c2c1
• InChI: InChI=1S/C39H47ClN10O12P2S/c1-57-23-7-9-26-25(15-23)35(24-8-6-22(40)14-27(24)47-26)43-11-4-2-3-5-13-65-64(55,56)62-29-17-34(50-21-46-36-37(42)44-20-45-38(36)50)60-31(29)19-58-63(53,54)61-28-16-33(59-30(28)18-51)49-12-10-32(41)48-39(49)52/h6-10,12,14-15,20-21,28-31,33-34,51H,2-5,11,13,16-19H2,1H3,(H,43,47)(H,53,54)(H,55,56)(H2,41,48,52)(H2,42,44,45)/t28-,29-,30+,31+,33+,34+/m0/s1
• InChIKey: UEDQHYPEKZGHPE-RGZITDJTSA-N
• XLogP: 5.57
• TPSA: 305.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.33
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid?

The IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid (CID 44613469) is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid.

What is the SMILES notation for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid?

The canonical SMILES for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCSP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)c2c1.

What is the InChIKey of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid?

The InChIKey is UEDQHYPEKZGHPE-RGZITDJTSA-N. The full InChI is InChI=1S/C39H47ClN10O12P2S/c1-57-23-7-9-26-25(15-23)35(24-8-6-22(40)14-27(24)47-26)43-11-4-2-3-5-13-65-64(55,56)62-29-17-34(50-21-46-36-37(42)44-20-45-38(36)50)60-31(29)19-58-63(53,54)61-28-16-33(59-30(28)18-51)49-12-10-32(41)48-39(49)52/h6-10,12,14-15,20-21,28-31,33-34,51H,2-5,11,13,16-19H2,1H3,(H,43,47)(H,53,54)(H,55,56)(H2,41,48,52)(H2,42,44,45)/t28-,29-,30+,31+,33+,34+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid?

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid has a molecular weight of 977.33 g/mol, XLogP of 5.57, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-[6-[(6-chloro-2-methoxyacridin-9-yl)amino]hexylsulfanyl]phosphinic acid is sourced from PubChem (CID 44613469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).