[(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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

C49H79N3O16P2 — CID 157001032

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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate

[(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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (PubChem CID 157001032) has the molecular formula C49H79N3O16P2 and a molecular weight of 1028.12 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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• PubChem CID: 157001032
• Molecular Formula: C49H79N3O16P2
• Molecular Weight: 1028.12 g/mol
• Exact Mass: 1027.49
• 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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate
• SMILES: CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(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/C49H79N3O16P2/c1-4-6-24-30-40(53)31-26-21-17-12-10-8-7-9-11-13-19-23-28-33-45(55)66-41(36-63-44(54)32-27-22-18-15-14-16-20-25-29-39(3)5-2)37-64-69(59,60)68-70(61,62)65-38-42-46(56)47(57)48(67-42)52-35-34-43(50)51-49(52)58/h6,8-11,17,19,21,23-24,26,31,34-35,39-42,46-48,53,56-57H,4-5,7,12-16,18,20,22,25,27-30,32-33,36-38H2,1-3H3,(H,59,60)(H,61,62)(H2,50,51,58)/b10-8-,11-9-,21-17+,23-19-,24-6-,31-26+/t39?,40?,41-,42-,46-,47-,48-/m1/s1
• InChIKey: MYWNHFRXZORMIZ-BLSSEATFSA-N
• XLogP: 8.55
• TPSA: 285.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.12
LogP ≤ 5	8.55
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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate (CID 157001032) 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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate.

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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is CC/C=C\CC(O)/C=C/C=C/C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(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)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(12-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

The InChIKey is MYWNHFRXZORMIZ-BLSSEATFSA-N. The full InChI is InChI=1S/C49H79N3O16P2/c1-4-6-24-30-40(53)31-26-21-17-12-10-8-7-9-11-13-19-23-28-33-45(55)66-41(36-63-44(54)32-27-22-18-15-14-16-20-25-29-39(3)5-2)37-64-69(59,60)68-70(61,62)65-38-42-46(56)47(57)48(67-42)52-35-34-43(50)51-49(52)58/h6,8-11,17,19,21,23-24,26,31,34-35,39-42,46-48,53,56-57H,4-5,7,12-16,18,20,22,25,27-30,32-33,36-38H2,1-3H3,(H,59,60)(H,61,62)(H2,50,51,58)/b10-8-,11-9-,21-17+,23-19-,24-6-,31-26+/t39?,40?,41-,42-,46-,47-,48-/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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate?

[(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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate has a molecular weight of 1028.12 g/mol, XLogP of 8.55, 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-methyltetradecanoyloxy)propan-2-yl] (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxydocosa-4,7,10,13,15,19-hexaenoate is sourced from PubChem (CID 157001032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).