[(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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

C48H83N3O17P2 — CID 157001824

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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate

[(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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (PubChem CID 157001824) has the molecular formula C48H83N3O17P2 and a molecular weight of 1036.14 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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• PubChem CID: 157001824
• Molecular Formula: C48H83N3O17P2
• Molecular Weight: 1036.14 g/mol
• Exact Mass: 1035.52
• 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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C48H83N3O17P2/c1-4-5-6-7-8-9-10-11-15-18-21-24-28-39(52)40(53)29-26-31-43(54)63-34-38(66-44(55)30-25-22-19-16-13-12-14-17-20-23-27-37(2)3)35-64-69(59,60)68-70(61,62)65-36-41-45(56)46(57)47(67-41)51-33-32-42(49)50-48(51)58/h8-9,11,15,21,24,32-33,37-41,45-47,52-53,56-57H,4-7,10,12-14,16-20,22-23,25-31,34-36H2,1-3H3,(H,59,60)(H,61,62)(H2,49,50,58)/b9-8-,15-11-,24-21-/t38-,39?,40?,41-,45-,46-,47-/m1/s1
• InChIKey: IUWGIDBNYYPHFO-VTJISDCQSA-N
• XLogP: 7.80
• TPSA: 305.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.14
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate (CID 157001824) 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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate.

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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC(C)C.

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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

The InChIKey is IUWGIDBNYYPHFO-VTJISDCQSA-N. The full InChI is InChI=1S/C48H83N3O17P2/c1-4-5-6-7-8-9-10-11-15-18-21-24-28-39(52)40(53)29-26-31-43(54)63-34-38(66-44(55)30-25-22-19-16-13-12-14-17-20-23-27-37(2)3)35-64-69(59,60)68-70(61,62)65-36-41-45(56)46(57)47(67-41)51-33-32-42(49)50-48(51)58/h8-9,11,15,21,24,32-33,37-41,45-47,52-53,56-57H,4-7,10,12-14,16-20,22-23,25-31,34-36H2,1-3H3,(H,59,60)(H,61,62)(H2,49,50,58)/b9-8-,15-11-,24-21-/t38-,39?,40?,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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate?

[(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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate has a molecular weight of 1036.14 g/mol, XLogP of 7.80, 40 rotatable bonds, 7 hydrogen bond donors, and 18 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] (8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoate is sourced from PubChem (CID 157001824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).