[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate

C54H93N3O18P2 — CID 157002445

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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 157002445) has the molecular formula C54H93N3O18P2 and a molecular weight of 1134.29 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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate.

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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate
• PubChem CID: 157002445
• Molecular Formula: C54H93N3O18P2
• Molecular Weight: 1134.29 g/mol
• Exact Mass: 1133.59
• 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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate
• SMILES: CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)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)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C54H93N3O18P2/c1-4-5-24-31-43(58)32-26-21-18-19-22-27-33-45(59)46(60)34-29-36-49(61)70-39-44(73-50(62)35-28-23-17-15-13-11-9-7-6-8-10-12-14-16-20-25-30-42(2)3)40-71-76(66,67)75-77(68,69)72-41-47-51(63)52(64)53(74-47)57-38-37-48(55)56-54(57)65/h18-19,21-22,26-27,32-33,37-38,42-47,51-53,58-60,63-64H,4-17,20,23-25,28-31,34-36,39-41H2,1-3H3,(H,66,67)(H,68,69)(H2,55,56,65)/b21-18-,22-19+,32-26+,33-27+/t43-,44-,45-,46-,47-,51-,52-,53-/m1/s1
• InChIKey: WFPIJDXRJRKFKI-YJDROYQCSA-N
• XLogP: 8.89
• TPSA: 326.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 45
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.29
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate?

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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate (CID 157002445) 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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate.

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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate?

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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate is CCCCC[C@@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@H](O)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)CCCCCCCCCCCCCCCCCCC(C)C.

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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate?

The InChIKey is WFPIJDXRJRKFKI-YJDROYQCSA-N. The full InChI is InChI=1S/C54H93N3O18P2/c1-4-5-24-31-43(58)32-26-21-18-19-22-27-33-45(59)46(60)34-29-36-49(61)70-39-44(73-50(62)35-28-23-17-15-13-11-9-7-6-8-10-12-14-16-20-25-30-42(2)3)40-71-76(66,67)75-77(68,69)72-41-47-51(63)52(64)53(74-47)57-38-37-48(55)56-54(57)65/h18-19,21-22,26-27,32-33,37-38,42-47,51-53,58-60,63-64H,4-17,20,23-25,28-31,34-36,39-41H2,1-3H3,(H,66,67)(H,68,69)(H2,55,56,65)/b21-18-,22-19+,32-26+,33-27+/t43-,44-,45-,46-,47-,51-,52-,53-/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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 1134.29 g/mol, XLogP of 8.89, 45 rotatable bonds, 8 hydrogen bond donors, and 19 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-[(5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoyl]oxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 157002445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).