[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

C52H89N3O16P2 — CID 157002217

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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 157002217) has the molecular formula C52H89N3O16P2 and a molecular weight of 1074.24 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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 157002217
• Molecular Formula: C52H89N3O16P2
• Molecular Weight: 1074.24 g/mol
• Exact Mass: 1073.57
• 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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(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/C52H89N3O16P2/c1-4-5-6-7-17-23-28-33-43(56)34-29-24-19-16-21-26-31-36-48(58)69-44(39-66-47(57)35-30-25-20-15-13-11-9-8-10-12-14-18-22-27-32-42(2)3)40-67-72(62,63)71-73(64,65)68-41-45-49(59)50(60)51(70-45)55-38-37-46(53)54-52(55)61/h16-17,21,23-24,28-29,33,37-38,42-45,49-51,56,59-60H,4-15,18-20,22,25-27,30-32,34-36,39-41H2,1-3H3,(H,62,63)(H,64,65)(H2,53,54,61)/b21-16+,23-17-,29-24-,33-28-/t43-,44+,45+,49+,50+,51+/m0/s1
• InChIKey: VFJNRVLAOWYHOE-SZOXXFGDSA-N
• XLogP: 10.16
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1074.24
LogP ≤ 5	10.16
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)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 157002217) 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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(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)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The InChIKey is VFJNRVLAOWYHOE-SZOXXFGDSA-N. The full InChI is InChI=1S/C52H89N3O16P2/c1-4-5-6-7-17-23-28-33-43(56)34-29-24-19-16-21-26-31-36-48(58)69-44(39-66-47(57)35-30-25-20-15-13-11-9-8-10-12-14-18-22-27-32-42(2)3)40-67-72(62,63)71-73(64,65)68-41-45-49(59)50(60)51(70-45)55-38-37-46(53)54-52(55)61/h16-17,21,23-24,28-29,33,37-38,42-45,49-51,56,59-60H,4-15,18-20,22,25-27,30-32,34-36,39-41H2,1-3H3,(H,62,63)(H,64,65)(H2,53,54,61)/b21-16+,23-17-,29-24-,33-28-/t43-,44+,45+,49+,50+,51+/m0/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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 1074.24 g/mol, XLogP of 10.16, 43 rotatable bonds, 6 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-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 157002217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).