[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate

C53H91N3O16P2 — CID 157001167

About [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate (PubChem CID 157001167) has the molecular formula C53H91N3O16P2 and a molecular weight of 1088.26 g/mol. Its IUPAC name is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 157001167
• Molecular Formula: C53H91N3O16P2
• Molecular Weight: 1088.26 g/mol
• Exact Mass: 1087.59
• IUPAC Name: [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)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/C53H91N3O16P2/c1-4-43(2)34-30-26-22-18-14-10-8-9-13-17-21-25-29-33-37-49(59)70-45(40-67-48(58)36-32-28-24-20-16-12-7-5-6-11-15-19-23-27-31-35-44(3)57)41-68-73(63,64)72-74(65,66)69-42-46-50(60)51(61)52(71-46)56-39-38-47(54)55-53(56)62/h6-7,11-12,19-20,23-24,38-39,43-46,50-52,57,60-61H,4-5,8-10,13-18,21-22,25-37,40-42H2,1-3H3,(H,63,64)(H,65,66)(H2,54,55,62)/b11-6-,12-7-,23-19-,24-20-/t43?,44-,45-,46-,50-,51-,52-/m1/s1
• InChIKey: XSFKDXNRLXRVID-NMZQOVHNSA-N
• XLogP: 10.55
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1088.26
LogP ≤ 5	10.55
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)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate (CID 157001167) is [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)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)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate?

The InChIKey is XSFKDXNRLXRVID-NMZQOVHNSA-N. The full InChI is InChI=1S/C53H91N3O16P2/c1-4-43(2)34-30-26-22-18-14-10-8-9-13-17-21-25-29-33-37-49(59)70-45(40-67-48(58)36-32-28-24-20-16-12-7-5-6-11-15-19-23-27-31-35-44(3)57)41-68-73(63,64)72-74(65,66)69-42-46-50(60)51(61)52(71-46)56-39-38-47(54)55-53(56)62/h6-7,11-12,19-20,23-24,38-39,43-46,50-52,57,60-61H,4-5,8-10,13-18,21-22,25-37,40-42H2,1-3H3,(H,63,64)(H,65,66)(H2,54,55,62)/b11-6-,12-7-,23-19-,24-20-/t43?,44-,45-,46-,50-,51-,52-/m1/s1.

What are the key properties of [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate has a molecular weight of 1088.26 g/mol, XLogP of 10.55, 44 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 157001167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).