[(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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C46H77N3O17P2 — CID 157001645

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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157001645) has the molecular formula C46H77N3O17P2 and a molecular weight of 1006.07 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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 157001645
• Molecular Formula: C46H77N3O17P2
• Molecular Weight: 1006.07 g/mol
• Exact Mass: 1005.47
• 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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](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/C46H77N3O17P2/c1-4-5-17-24-36(50)25-19-14-10-8-11-15-20-26-37(51)27-22-29-42(53)64-38(32-61-41(52)28-21-16-12-7-6-9-13-18-23-35(2)3)33-62-67(57,58)66-68(59,60)63-34-39-43(54)44(55)45(65-39)49-31-30-40(47)48-46(49)56/h10-11,14-15,19-20,25-26,30-31,35-39,43-45,50-51,54-55H,4-9,12-13,16-18,21-24,27-29,32-34H2,1-3H3,(H,57,58)(H,59,60)(H2,47,48,56)/b14-10-,15-11-,25-19+,26-20+/t36-,37-,38-,39-,43-,44-,45-/m1/s1
• InChIKey: WJNCKLABCQATAZ-MPEMNHRASA-N
• XLogP: 6.79
• TPSA: 305.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1006.07
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157001645) 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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is WJNCKLABCQATAZ-MPEMNHRASA-N. The full InChI is InChI=1S/C46H77N3O17P2/c1-4-5-17-24-36(50)25-19-14-10-8-11-15-20-26-37(51)27-22-29-42(53)64-38(32-61-41(52)28-21-16-12-7-6-9-13-18-23-35(2)3)33-62-67(57,58)66-68(59,60)63-34-39-43(54)44(55)45(65-39)49-31-30-40(47)48-46(49)56/h10-11,14-15,19-20,25-26,30-31,35-39,43-45,50-51,54-55H,4-9,12-13,16-18,21-24,27-29,32-34H2,1-3H3,(H,57,58)(H,59,60)(H2,47,48,56)/b14-10-,15-11-,25-19+,26-20+/t36-,37-,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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 1006.07 g/mol, XLogP of 6.79, 37 rotatable bonds, 7 hydrogen bond donors, and 18 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] (5S,6E,8Z,11Z,13E,15R)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157001645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).