[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

C48H81N3O17P2 — CID 156999756

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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (PubChem CID 156999756) has the molecular formula C48H81N3O17P2 and a molecular weight of 1034.13 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• PubChem CID: 156999756
• Molecular Formula: C48H81N3O17P2
• Molecular Weight: 1034.13 g/mol
• Exact Mass: 1033.50
• 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate
• SMILES: CC/C=C\C/C=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)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C48H81N3O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-43(54)63-35-38(66-44(55)32-28-24-20-22-26-30-40(53)39(52)29-25-21-10-8-6-4-2)36-64-69(59,60)68-70(61,62)65-37-41-45(56)46(57)47(67-41)51-34-33-42(49)50-48(51)58/h5,7,11-12,14-15,21,25,33-34,38-41,45-47,52-53,56-57H,3-4,6,8-10,13,16-20,22-24,26-32,35-37H2,1-2H3,(H,59,60)(H,61,62)(H2,49,50,58)/b7-5-,12-11-,15-14-,25-21-/t38-,39+,40+,41-,45-,46-,47-/m1/s1
• InChIKey: MQEWXOWIOLAUPZ-XJXPXUQFSA-N
• XLogP: 7.72
• TPSA: 305.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.13
LogP ≤ 5	7.72
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate (CID 156999756) 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate.

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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is CC/C=C\C/C=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)CCCCCCC[C@H](O)[C@@H](O)C/C=C\CCCCC.

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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

The InChIKey is MQEWXOWIOLAUPZ-XJXPXUQFSA-N. The full InChI is InChI=1S/C48H81N3O17P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-27-31-43(54)63-35-38(66-44(55)32-28-24-20-22-26-30-40(53)39(52)29-25-21-10-8-6-4-2)36-64-69(59,60)68-70(61,62)65-37-41-45(56)46(57)47(67-41)51-34-33-42(49)50-48(51)58/h5,7,11-12,14-15,21,25,33-34,38-41,45-47,52-53,56-57H,3-4,6,8-10,13,16-20,22-24,26-32,35-37H2,1-2H3,(H,59,60)(H,61,62)(H2,49,50,58)/b7-5-,12-11-,15-14-,25-21-/t38-,39+,40+,41-,45-,46-,47-/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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate?

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate has a molecular weight of 1034.13 g/mol, XLogP of 7.72, 40 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-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z,9S,10S)-9,10-dihydroxyoctadec-12-enoate is sourced from PubChem (CID 156999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).