[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate

C49H83N3O16P2 — CID 157001056

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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate (PubChem CID 157001056) has the molecular formula C49H83N3O16P2 and a molecular weight of 1032.16 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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate.

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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate
• PubChem CID: 157001056
• Molecular Formula: C49H83N3O16P2
• Molecular Weight: 1032.16 g/mol
• Exact Mass: 1031.52
• 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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)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/C49H83N3O16P2/c1-4-6-7-8-9-10-11-12-16-19-22-25-29-40-41(66-40)30-27-32-45(54)65-39(35-62-44(53)31-26-23-20-17-14-13-15-18-21-24-28-38(3)5-2)36-63-69(58,59)68-70(60,61)64-37-42-46(55)47(56)48(67-42)52-34-33-43(50)51-49(52)57/h9-10,12,16,22,25,33-34,38-42,46-48,55-56H,4-8,11,13-15,17-21,23-24,26-32,35-37H2,1-3H3,(H,58,59)(H,60,61)(H2,50,51,57)/b10-9-,16-12-,25-22-/t38?,39-,40?,41?,42-,46-,47-,48-/m1/s1
• InChIKey: ZPLUKPGJLNMLRH-NCDHAAIJSA-N
• XLogP: 9.23
• TPSA: 278.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.16
LogP ≤ 5	9.23
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)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate?

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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate (CID 157001056) 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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate.

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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate?

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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate is CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)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)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate?

The InChIKey is ZPLUKPGJLNMLRH-NCDHAAIJSA-N. The full InChI is InChI=1S/C49H83N3O16P2/c1-4-6-7-8-9-10-11-12-16-19-22-25-29-40-41(66-40)30-27-32-45(54)65-39(35-62-44(53)31-26-23-20-17-14-13-15-18-21-24-28-38(3)5-2)36-63-69(58,59)68-70(60,61)64-37-42-46(55)47(56)48(67-42)52-34-33-43(50)51-49(52)57/h9-10,12,16,22,25,33-34,38-42,46-48,55-56H,4-8,11,13-15,17-21,23-24,26-32,35-37H2,1-3H3,(H,58,59)(H,60,61)(H2,50,51,57)/b10-9-,16-12-,25-22-/t38?,39-,40?,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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate has a molecular weight of 1032.16 g/mol, XLogP of 9.23, 40 rotatable bonds, 5 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-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propyl] 14-methylhexadecanoate is sourced from PubChem (CID 157001056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).