[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C43H73N3O16P2 — CID 157001559

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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 157001559) has the molecular formula C43H73N3O16P2 and a molecular weight of 950.01 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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• PubChem CID: 157001559
• Molecular Formula: C43H73N3O16P2
• Molecular Weight: 950.01 g/mol
• Exact Mass: 949.45
• 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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=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)CCCCCCCCCC(C)C
• InChI: InChI=1S/C43H73N3O16P2/c1-4-5-6-7-9-14-19-24-34(47)25-20-15-12-17-21-26-38(48)57-30-35(60-39(49)27-22-16-11-8-10-13-18-23-33(2)3)31-58-63(53,54)62-64(55,56)59-32-36-40(50)41(51)42(61-36)46-29-28-37(44)45-43(46)52/h5-6,9,14,19,24,28-29,33-36,40-42,47,50-51H,4,7-8,10-13,15-18,20-23,25-27,30-32H2,1-3H3,(H,53,54)(H,55,56)(H2,44,45,52)/b6-5+,14-9+,24-19+/t34?,35-,36-,40-,41-,42-/m1/s1
• InChIKey: XERWKWHOIYHCLG-RAZZTFOYSA-N
• XLogP: 6.88
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 35
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.01
LogP ≤ 5	6.88
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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 157001559) 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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=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)CCCCCCCCCC(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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The InChIKey is XERWKWHOIYHCLG-RAZZTFOYSA-N. The full InChI is InChI=1S/C43H73N3O16P2/c1-4-5-6-7-9-14-19-24-34(47)25-20-15-12-17-21-26-38(48)57-30-35(60-39(49)27-22-16-11-8-10-13-18-23-33(2)3)31-58-63(53,54)62-64(55,56)59-32-36-40(50)41(51)42(61-36)46-29-28-37(44)45-43(46)52/h5-6,9,14,19,24,28-29,33-36,40-42,47,50-51H,4,7-8,10-13,15-18,20-23,25-27,30-32H2,1-3H3,(H,53,54)(H,55,56)(H2,44,45,52)/b6-5+,14-9+,24-19+/t34?,35-,36-,40-,41-,42-/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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 950.01 g/mol, XLogP of 6.88, 35 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-(11-methyldodecanoyloxy)propyl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 157001559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).