[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C50H81N3O16P2 — CID 157000384

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 157000384) has the molecular formula C50H81N3O16P2 and a molecular weight of 1042.15 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 157000384
• Molecular Formula: C50H81N3O16P2
• Molecular Weight: 1042.15 g/mol
• Exact Mass: 1041.51
• 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C50H81N3O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-33-45(54)63-37-40(66-46(55)34-30-26-23-20-19-21-24-28-32-42-41(67-42)31-27-6-4-2)38-64-70(59,60)69-71(61,62)65-39-43-47(56)48(57)49(68-43)53-36-35-44(51)52-50(53)58/h5,7,9-10,12-13,15-16,24,28,35-36,40-43,47-49,56-57H,3-4,6,8,11,14,17-23,25-27,29-34,37-39H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b7-5-,10-9-,13-12-,16-15-,28-24-/t40-,41?,42?,43-,47-,48-,49-/m1/s1
• InChIKey: QUFHNYOZEKEXBP-ZZWKFXMLSA-N
• XLogP: 9.32
• TPSA: 278.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.15
LogP ≤ 5	9.32
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)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 157000384) 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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)CCCCCCC/C=C\CC1OC1CCCCC.

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is QUFHNYOZEKEXBP-ZZWKFXMLSA-N. The full InChI is InChI=1S/C50H81N3O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-33-45(54)63-37-40(66-46(55)34-30-26-23-20-19-21-24-28-32-42-41(67-42)31-27-6-4-2)38-64-70(59,60)69-71(61,62)65-39-43-47(56)48(57)49(68-43)53-36-35-44(51)52-50(53)58/h5,7,9-10,12-13,15-16,24,28,35-36,40-43,47-49,56-57H,3-4,6,8,11,14,17-23,25-27,29-34,37-39H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b7-5-,10-9-,13-12-,16-15-,28-24-/t40-,41?,42?,43-,47-,48-,49-/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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 1042.15 g/mol, XLogP of 9.32, 40 rotatable bonds, 5 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 157000384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).