[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate

C49H85N3O16P2 — CID 157002181

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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate (PubChem CID 157002181) has the molecular formula C49H85N3O16P2 and a molecular weight of 1034.17 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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate.

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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate
• PubChem CID: 157002181
• Molecular Formula: C49H85N3O16P2
• Molecular Weight: 1034.17 g/mol
• Exact Mass: 1033.54
• 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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)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/C49H85N3O16P2/c1-4-5-6-7-15-20-25-30-40(53)31-26-21-18-23-28-33-45(55)66-41(36-63-44(54)32-27-22-17-14-12-10-8-9-11-13-16-19-24-29-39(2)3)37-64-69(59,60)68-70(61,62)65-38-42-46(56)47(57)48(67-42)52-35-34-43(50)51-49(52)58/h5-6,15,20,25,30,34-35,39-42,46-48,53,56-57H,4,7-14,16-19,21-24,26-29,31-33,36-38H2,1-3H3,(H,59,60)(H,61,62)(H2,50,51,58)/b6-5+,20-15+,30-25+/t40?,41-,42-,46-,47-,48-/m1/s1
• InChIKey: CUBFDJGOEVNFEM-NGCGXKAMSA-N
• XLogP: 9.22
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 41
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.17
LogP ≤ 5	9.22
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'}, {'alert_name': 'polyene', '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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate?

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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate (CID 157002181) 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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate.

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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate?

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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate?

The InChIKey is CUBFDJGOEVNFEM-NGCGXKAMSA-N. The full InChI is InChI=1S/C49H85N3O16P2/c1-4-5-6-7-15-20-25-30-40(53)31-26-21-18-23-28-33-45(55)66-41(36-63-44(54)32-27-22-17-14-12-10-8-9-11-13-16-19-24-29-39(2)3)37-64-69(59,60)68-70(61,62)65-38-42-46(56)47(57)48(67-42)52-35-34-43(50)51-49(52)58/h5-6,15,20,25,30,34-35,39-42,46-48,53,56-57H,4,7-14,16-19,21-24,26-29,31-33,36-38H2,1-3H3,(H,59,60)(H,61,62)(H2,50,51,58)/b6-5+,20-15+,30-25+/t40?,41-,42-,46-,47-,48-/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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate has a molecular weight of 1034.17 g/mol, XLogP of 9.22, 41 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-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropyl] 17-methyloctadecanoate is sourced from PubChem (CID 157002181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).