[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

C49H81N3O16P2 — CID 157001948

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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (PubChem CID 157001948) has the molecular formula C49H81N3O16P2 and a molecular weight of 1030.14 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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• PubChem CID: 157001948
• Molecular Formula: C49H81N3O16P2
• Molecular Weight: 1030.14 g/mol
• Exact Mass: 1029.51
• 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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate
• SMILES: CC/C=C\C(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)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C49H81N3O16P2/c1-4-5-30-40(53)31-26-22-18-14-10-6-7-11-15-19-23-27-32-44(54)63-36-41(66-45(55)33-28-24-20-16-12-8-9-13-17-21-25-29-39(2)3)37-64-69(59,60)68-70(61,62)65-38-42-46(56)47(57)48(67-42)52-35-34-43(50)51-49(52)58/h5-7,14-15,18-19,22,26,30,34-35,39-42,46-48,53,56-57H,4,8-13,16-17,20-21,23-25,27-29,31-33,36-38H2,1-3H3,(H,59,60)(H,61,62)(H2,50,51,58)/b7-6-,18-14-,19-15-,26-22+,30-5-/t40?,41-,42-,46-,47-,48-/m1/s1
• InChIKey: AXCHXIIWUPBMDG-ZOUZSRAHSA-N
• XLogP: 8.77
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 39
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1030.14
LogP ≤ 5	8.77
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'}, {'alert_name': 'polyene', '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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate (CID 157001948) 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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate.

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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is CC/C=C\C(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)CCCCCCCCCCCCCC(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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

The InChIKey is AXCHXIIWUPBMDG-ZOUZSRAHSA-N. The full InChI is InChI=1S/C49H81N3O16P2/c1-4-5-30-40(53)31-26-22-18-14-10-6-7-11-15-19-23-27-32-44(54)63-36-41(66-45(55)33-28-24-20-16-12-8-9-13-17-21-25-29-39(2)3)37-64-69(59,60)68-70(61,62)65-38-42-46(56)47(57)48(67-42)52-35-34-43(50)51-49(52)58/h5-7,14-15,18-19,22,26,30,34-35,39-42,46-48,53,56-57H,4,8-13,16-17,20-21,23-25,27-29,31-33,36-38H2,1-3H3,(H,59,60)(H,61,62)(H2,50,51,58)/b7-6-,18-14-,19-15-,26-22+,30-5-/t40?,41-,42-,46-,47-,48-/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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate has a molecular weight of 1030.14 g/mol, XLogP of 8.77, 39 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-(15-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoate is sourced from PubChem (CID 157001948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).