[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

C51H87N3O16P2 — CID 157002108

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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157002108) has the molecular formula C51H87N3O16P2 and a molecular weight of 1060.21 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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157002108
• Molecular Formula: C51H87N3O16P2
• Molecular Weight: 1060.21 g/mol
• Exact Mass: 1059.56
• 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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C51H87N3O16P2/c1-4-5-32-42(55)33-28-24-20-16-12-9-10-13-17-21-25-29-34-46(56)65-38-43(68-47(57)35-30-26-22-18-14-8-6-7-11-15-19-23-27-31-41(2)3)39-66-71(61,62)70-72(63,64)67-40-44-48(58)49(59)50(69-44)54-37-36-45(52)53-51(54)60/h9-10,16-17,20-21,28,33,36-37,41-44,48-50,55,58-59H,4-8,11-15,18-19,22-27,29-32,34-35,38-40H2,1-3H3,(H,61,62)(H,63,64)(H2,52,53,60)/b10-9-,20-16-,21-17-,33-28-/t42-,43+,44+,48+,49+,50+/m0/s1
• InChIKey: KLHJORIKHWICAJ-RNHUPDEBSA-N
• XLogP: 9.77
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1060.21
LogP ≤ 5	9.77
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'}

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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 157002108) 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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCC[C@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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)CCCCCCCCCCCCCCCC(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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is KLHJORIKHWICAJ-RNHUPDEBSA-N. The full InChI is InChI=1S/C51H87N3O16P2/c1-4-5-32-42(55)33-28-24-20-16-12-9-10-13-17-21-25-29-34-46(56)65-38-43(68-47(57)35-30-26-22-18-14-8-6-7-11-15-19-23-27-31-41(2)3)39-66-71(61,62)70-72(63,64)67-40-44-48(58)49(59)50(69-44)54-37-36-45(52)53-51(54)60/h9-10,16-17,20-21,28,33,36-37,41-44,48-50,55,58-59H,4-8,11-15,18-19,22-27,29-32,34-35,38-40H2,1-3H3,(H,61,62)(H,63,64)(H2,52,53,60)/b10-9-,20-16-,21-17-,33-28-/t42-,43+,44+,48+,49+,50+/m0/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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 1060.21 g/mol, XLogP of 9.77, 42 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-(17-methyloctadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157002108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).