[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate

C58H109N3O15P2 — CID 131823020

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate (PubChem CID 131823020) has the molecular formula C58H109N3O15P2 and a molecular weight of 1150.46 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate
• PubChem CID: 131823020
• Molecular Formula: C58H109N3O15P2
• Molecular Weight: 1150.46 g/mol
• Exact Mass: 1149.73
• IUPAC Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C58H109N3O15P2/c1-48(2)39-35-31-27-23-19-15-11-7-5-6-8-13-17-21-25-29-33-37-41-53(62)71-45-50(74-54(63)42-38-34-30-26-22-18-14-10-9-12-16-20-24-28-32-36-40-49(3)4)46-72-77(67,68)76-78(69,70)73-47-51-55(64)56(65)57(75-51)61-44-43-52(59)60-58(61)66/h43-44,48-51,55-57,64-65H,5-42,45-47H2,1-4H3,(H,67,68)(H,69,70)(H2,59,60,66)/t50-,51-,55+,56?,57-/m1/s1
• InChIKey: LKULYHDFWIPURW-VTIUKZERSA-N
• XLogP: 14.29
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 52
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.46
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate (CID 131823020) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate?

The InChIKey is LKULYHDFWIPURW-VTIUKZERSA-N. The full InChI is InChI=1S/C58H109N3O15P2/c1-48(2)39-35-31-27-23-19-15-11-7-5-6-8-13-17-21-25-29-33-37-41-53(62)71-45-50(74-54(63)42-38-34-30-26-22-18-14-10-9-12-16-20-24-28-32-36-40-49(3)4)46-72-77(67,68)76-78(69,70)73-47-51-55(64)56(65)57(75-51)61-44-43-52(59)60-58(61)66/h43-44,48-51,55-57,64-65H,5-42,45-47H2,1-4H3,(H,67,68)(H,69,70)(H2,59,60,66)/t50-,51-,55+,56?,57-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate has a molecular weight of 1150.46 g/mol, XLogP of 14.29, 52 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(20-methylhenicosanoyloxy)propyl] 22-methyltricosanoate is sourced from PubChem (CID 131823020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).