[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid

C45H57F2N7O15P2S — CID 138459335

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid (PubChem CID 138459335) has the molecular formula C45H57F2N7O15P2S and a molecular weight of 1068.00 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid
• PubChem CID: 138459335
• Molecular Formula: C45H57F2N7O15P2S
• Molecular Weight: 1068.00 g/mol
• Exact Mass: 1067.31
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)SCc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCCO)cc3)cc2)[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H]1F
• InChI: InChI=1S/C45H57F2N7O15P2S/c46-34-23-33(66-42(34)53-20-19-36(56)52-45(53)58)24-64-70(59,60)69-39-35(68-43(37(39)47)54-28-51-38-40(48)49-27-50-41(38)54)25-65-71(61,62)72-26-29-11-15-32(16-12-29)67-44(57)30-13-17-31(18-14-30)63-22-10-8-6-4-2-1-3-5-7-9-21-55/h11-20,27-28,33-35,37,39,42-43,55H,1-10,21-26H2,(H,59,60)(H,61,62)(H2,48,49,50)(H,52,56,58)/t33-,34+,35+,37+,39+,42+,43+/m0/s1
• InChIKey: PKIPFKPQQCVLIL-WKVNJZSESA-N
• XLogP: 6.86
• TPSA: 300.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.00
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid (CID 138459335) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)SCc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCCO)cc3)cc2)[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3ccc(=O)[nH]c3=O)O2)[C@H]1F.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid?

The InChIKey is PKIPFKPQQCVLIL-WKVNJZSESA-N. The full InChI is InChI=1S/C45H57F2N7O15P2S/c46-34-23-33(66-42(34)53-20-19-36(56)52-45(53)58)24-64-70(59,60)69-39-35(68-43(37(39)47)54-28-51-38-40(48)49-27-50-41(38)54)25-65-71(61,62)72-26-29-11-15-32(16-12-29)67-44(57)30-13-17-31(18-14-30)63-22-10-8-6-4-2-1-3-5-7-9-21-55/h11-20,27-28,33-35,37,39,42-43,55H,1-10,21-26H2,(H,59,60)(H,61,62)(H2,48,49,50)(H,52,56,58)/t33-,34+,35+,37+,39+,42+,43+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid has a molecular weight of 1068.00 g/mol, XLogP of 6.86, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-[[4-[4-(12-hydroxydodecoxy)benzoyl]oxyphenyl]methylsulfanyl]phosphinic acid is sourced from PubChem (CID 138459335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).