[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C53H89N3O16P2 — CID 157000489

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 157000489) has the molecular formula C53H89N3O16P2 and a molecular weight of 1086.25 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• PubChem CID: 157000489
• Molecular Formula: C53H89N3O16P2
• Molecular Weight: 1086.25 g/mol
• Exact Mass: 1085.57
• 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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)CCCCCCC/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/C53H89N3O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-49(58)69-43(40-66-48(57)36-32-28-25-23-22-24-27-31-35-45-44(70-45)34-30-6-4-2)41-67-73(62,63)72-74(64,65)68-42-46-50(59)51(60)52(71-46)56-39-38-47(54)55-53(56)61/h10-11,13-14,16-17,27,31,38-39,43-46,50-52,59-60H,3-9,12,15,18-26,28-30,32-37,40-42H2,1-2H3,(H,62,63)(H,64,65)(H2,54,55,61)/b11-10-,14-13-,17-16-,31-27-/t43-,44?,45?,46-,50-,51-,52-/m1/s1
• InChIKey: MSBIACWGGFPKNC-BUUPAVSQSA-N
• XLogP: 10.72
• TPSA: 278.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.25
LogP ≤ 5	10.72
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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 157000489) 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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)CCCCCCC/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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The InChIKey is MSBIACWGGFPKNC-BUUPAVSQSA-N. The full InChI is InChI=1S/C53H89N3O16P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-33-37-49(58)69-43(40-66-48(57)36-32-28-25-23-22-24-27-31-35-45-44(70-45)34-30-6-4-2)41-67-73(62,63)72-74(64,65)68-42-46-50(59)51(60)52(71-46)56-39-38-47(54)55-53(56)61/h10-11,13-14,16-17,27,31,38-39,43-46,50-52,59-60H,3-9,12,15,18-26,28-30,32-37,40-42H2,1-2H3,(H,62,63)(H,64,65)(H2,54,55,61)/b11-10-,14-13-,17-16-,31-27-/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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 1086.25 g/mol, XLogP of 10.72, 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 157000489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).