[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C48H81N3O16P2 — CID 157001786

About [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157001786) has the molecular formula C48H81N3O16P2 and a molecular weight of 1018.13 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157001786
• Molecular Formula: C48H81N3O16P2
• Molecular Weight: 1018.13 g/mol
• Exact Mass: 1017.51
• IUPAC Name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C48H81N3O16P2/c1-39(2)30-26-22-18-14-11-12-16-20-24-28-32-44(54)65-40(36-62-43(53)31-27-23-19-15-10-8-6-4-3-5-7-9-13-17-21-25-29-35-52)37-63-68(58,59)67-69(60,61)64-38-41-45(55)46(56)47(66-41)51-34-33-42(49)50-48(51)57/h3,5-6,8-9,13,15,19,33-34,39-41,45-47,52,55-56H,4,7,10-12,14,16-18,20-32,35-38H2,1-2H3,(H,58,59)(H,60,61)(H2,49,50,57)/b5-3-,8-6-,13-9-,19-15-/t40-,41-,45-,46-,47-/m1/s1
• InChIKey: HTQCHEJHUBIAGY-KPSMKENWSA-N
• XLogP: 8.61
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.13
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 157001786) is [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is HTQCHEJHUBIAGY-KPSMKENWSA-N. The full InChI is InChI=1S/C48H81N3O16P2/c1-39(2)30-26-22-18-14-11-12-16-20-24-28-32-44(54)65-40(36-62-43(53)31-27-23-19-15-10-8-6-4-3-5-7-9-13-17-21-25-29-35-52)37-63-68(58,59)67-69(60,61)64-38-41-45(55)46(56)47(66-41)51-34-33-42(49)50-48(51)57/h3,5-6,8-9,13,15,19,33-34,39-41,45-47,52,55-56H,4,7,10-12,14,16-18,20-32,35-38H2,1-2H3,(H,58,59)(H,60,61)(H2,49,50,57)/b5-3-,8-6-,13-9-,19-15-/t40-,41-,45-,46-,47-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 1018.13 g/mol, XLogP of 8.61, 40 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylpentadecanoyloxy)propyl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157001786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).