[(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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C55H89N3O16P2 — CID 157000427

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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 157000427) has the molecular formula C55H89N3O16P2 and a molecular weight of 1110.27 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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• PubChem CID: 157000427
• Molecular Formula: C55H89N3O16P2
• Molecular Weight: 1110.27 g/mol
• Exact Mass: 1109.57
• 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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)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/C55H89N3O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-35-39-51(60)71-45(42-68-50(59)38-34-30-27-24-22-21-23-26-29-33-37-47-46(72-47)36-32-6-4-2)43-69-75(64,65)74-76(66,67)70-44-48-52(61)53(62)54(73-48)58-41-40-49(56)57-55(58)63/h10-11,13-14,16-17,21,23-24,27,29,33,40-41,45-48,52-54,61-62H,3-9,12,15,18-20,22,25-26,28,30-32,34-39,42-44H2,1-2H3,(H,64,65)(H,66,67)(H2,56,57,63)/b11-10-,14-13-,17-16-,23-21-,27-24-,33-29-/t45-,46?,47?,48-,52-,53-,54-/m1/s1
• InChIKey: IONGNMKCFNADJE-RHKSQGMZSA-N
• XLogP: 11.05
• TPSA: 278.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.27
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	5
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': 'Three-membered_heterocycle', '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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 157000427) 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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The InChIKey is IONGNMKCFNADJE-RHKSQGMZSA-N. The full InChI is InChI=1S/C55H89N3O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-35-39-51(60)71-45(42-68-50(59)38-34-30-27-24-22-21-23-26-29-33-37-47-46(72-47)36-32-6-4-2)43-69-75(64,65)74-76(66,67)70-44-48-52(61)53(62)54(73-48)58-41-40-49(56)57-55(58)63/h10-11,13-14,16-17,21,23-24,27,29,33,40-41,45-48,52-54,61-62H,3-9,12,15,18-20,22,25-26,28,30-32,34-39,42-44H2,1-2H3,(H,64,65)(H,66,67)(H2,56,57,63)/b11-10-,14-13-,17-16-,23-21-,27-24-,33-29-/t45-,46?,47?,48-,52-,53-,54-/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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

[(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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 1110.27 g/mol, XLogP of 11.05, 44 rotatable bonds, 5 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)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 157000427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).