[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate

C40H60F2N10O14P2 — CID 167058334

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate (PubChem CID 167058334) has the molecular formula C40H60F2N10O14P2 and a molecular weight of 1004.92 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate
• PubChem CID: 167058334
• Molecular Formula: C40H60F2N10O14P2
• Molecular Weight: 1004.92 g/mol
• Exact Mass: 1004.37
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate
• SMILES: CCCCCCCC(=O)OCOP(=O)(CO)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1OP(=O)(OCOC(=O)CCCCCCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1C
• InChI: InChI=1S/C40H60F2N10O14P2/c1-4-6-8-10-12-14-28(54)58-23-62-67(56,22-53)60-17-27-34(31(42)40(65-27)52-21-50-33-36(44)46-19-48-38(33)52)66-68(57,63-24-59-29(55)15-13-11-9-7-5-2)61-16-26-25(3)30(41)39(64-26)51-20-49-32-35(43)45-18-47-37(32)51/h18-21,25-27,30-31,34,39-40,53H,4-17,22-24H2,1-3H3,(H2,43,45,47)(H2,44,46,48)/t25-,26-,27-,30-,31-,34-,39-,40-,67?,68?/m1/s1
• InChIKey: OPEGEJBFYWQFIZ-WNQFUPJGSA-N
• XLogP: 6.36
• TPSA: 310.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.92
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate (CID 167058334) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate is CCCCCCCC(=O)OCOP(=O)(CO)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1OP(=O)(OCOC(=O)CCCCCCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](F)[C@@H]1C.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate?

The InChIKey is OPEGEJBFYWQFIZ-WNQFUPJGSA-N. The full InChI is InChI=1S/C40H60F2N10O14P2/c1-4-6-8-10-12-14-28(54)58-23-62-67(56,22-53)60-17-27-34(31(42)40(65-27)52-21-50-33-36(44)46-19-48-38(33)52)66-68(57,63-24-59-29(55)15-13-11-9-7-5-2)61-16-26-25(3)30(41)39(64-26)51-20-49-32-35(43)45-18-47-37(32)51/h18-21,25-27,30-31,34,39-40,53H,4-17,22-24H2,1-3H3,(H2,43,45,47)(H2,44,46,48)/t25-,26-,27-,30-,31-,34-,39-,40-,67?,68?/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate?

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate has a molecular weight of 1004.92 g/mol, XLogP of 6.36, 29 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methoxy-(octanoyloxymethoxy)phosphoryl]oxy-4-fluorooxolan-2-yl]methoxy-(hydroxymethyl)phosphoryl]oxymethyl octanoate is sourced from PubChem (CID 167058334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).