[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C46H79N3O16P2 — CID 157001671

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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 157001671) has the molecular formula C46H79N3O16P2 and a molecular weight of 992.09 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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 157001671
• Molecular Formula: C46H79N3O16P2
• Molecular Weight: 992.09 g/mol
• Exact Mass: 991.49
• 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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(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/C46H79N3O16P2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-37(50)28-25-30-42(52)63-38(33-60-41(51)29-24-21-18-15-14-16-19-22-26-36(2)3)34-61-66(56,57)65-67(58,59)62-35-39-43(53)44(54)45(64-39)49-32-31-40(47)48-46(49)55/h11-12,17,20,23,27,31-32,36-39,43-45,50,53-54H,4-10,13-16,18-19,21-22,24-26,28-30,33-35H2,1-3H3,(H,56,57)(H,58,59)(H2,47,48,55)/b12-11+,20-17+,27-23+/t37?,38-,39-,43-,44-,45-/m1/s1
• InChIKey: WOWICVJYLVLDCA-UXUMJSBYSA-N
• XLogP: 8.05
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	992.09
LogP ≤ 5	8.05
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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 157001671) 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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is WOWICVJYLVLDCA-UXUMJSBYSA-N. The full InChI is InChI=1S/C46H79N3O16P2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-37(50)28-25-30-42(52)63-38(33-60-41(51)29-24-21-18-15-14-16-19-22-26-36(2)3)34-61-66(56,57)65-67(58,59)62-35-39-43(53)44(54)45(64-39)49-32-31-40(47)48-46(49)55/h11-12,17,20,23,27,31-32,36-39,43-45,50,53-54H,4-10,13-16,18-19,21-22,24-26,28-30,33-35H2,1-3H3,(H,56,57)(H,58,59)(H2,47,48,55)/b12-11+,20-17+,27-23+/t37?,38-,39-,43-,44-,45-/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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 992.09 g/mol, XLogP of 8.05, 38 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-(12-methyltridecanoyloxy)propan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 157001671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).