[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

C48H83N3O16P2 — CID 157002080

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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (PubChem CID 157002080) has the molecular formula C48H83N3O16P2 and a molecular weight of 1020.14 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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• PubChem CID: 157002080
• Molecular Formula: C48H83N3O16P2
• Molecular Weight: 1020.14 g/mol
• Exact Mass: 1019.52
• 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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=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)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C48H83N3O16P2/c1-4-5-23-29-39(52)30-25-20-16-12-10-14-17-21-26-31-43(53)62-35-40(65-44(54)32-27-22-18-13-9-7-6-8-11-15-19-24-28-38(2)3)36-63-68(58,59)67-69(60,61)64-37-41-45(55)46(56)47(66-41)51-34-33-42(49)50-48(51)57/h5,16,20,23,25,30,33-34,38-41,45-47,52,55-56H,4,6-15,17-19,21-22,24,26-29,31-32,35-37H2,1-3H3,(H,58,59)(H,60,61)(H2,49,50,57)/b20-16+,23-5+,30-25+/t39?,40-,41-,45-,46-,47-/m1/s1
• InChIKey: XWSGWSXQPSTEJU-GADGSZQPSA-N
• XLogP: 8.83
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1020.14
LogP ≤ 5	8.83
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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate (CID 157002080) 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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate.

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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=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)CCCCCCCCCCCCCCC(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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

The InChIKey is XWSGWSXQPSTEJU-GADGSZQPSA-N. The full InChI is InChI=1S/C48H83N3O16P2/c1-4-5-23-29-39(52)30-25-20-16-12-10-14-17-21-26-31-43(53)62-35-40(65-44(54)32-27-22-18-13-9-7-6-8-11-15-19-24-28-38(2)3)36-63-68(58,59)67-69(60,61)64-37-41-45(55)46(56)47(66-41)51-34-33-42(49)50-48(51)57/h5,16,20,23,25,30,33-34,38-41,45-47,52,55-56H,4,6-15,17-19,21-22,24,26-29,31-32,35-37H2,1-3H3,(H,58,59)(H,60,61)(H2,49,50,57)/b20-16+,23-5+,30-25+/t39?,40-,41-,45-,46-,47-/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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate has a molecular weight of 1020.14 g/mol, XLogP of 8.83, 40 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-(16-methylheptadecanoyloxy)propyl] (9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoate is sourced from PubChem (CID 157002080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).