[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C48H79N3O15P2 — CID 131822627

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 131822627) has the molecular formula C48H79N3O15P2 and a molecular weight of 1000.11 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 131822627
• Molecular Formula: C48H79N3O15P2
• Molecular Weight: 1000.11 g/mol
• Exact Mass: 999.50
• IUPAC Name: [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O
• InChI: InChI=1S/C48H79N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h6,8,11-14,17-20,35-36,40-41,45-47,54-55H,3-5,7,9-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b8-6-,13-11-,14-12-,19-17-,20-18-/t40-,41-,45+,46?,47-/m1/s1
• InChIKey: YHTBZVGNGPLEPT-HVCBFHICSA-N
• XLogP: 9.55
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.11
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 131822627) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O.

What is the InChIKey of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is YHTBZVGNGPLEPT-HVCBFHICSA-N. The full InChI is InChI=1S/C48H79N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h6,8,11-14,17-20,35-36,40-41,45-47,54-55H,3-5,7,9-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b8-6-,13-11-,14-12-,19-17-,20-18-/t40-,41-,45+,46?,47-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1000.11 g/mol, XLogP of 9.55, 39 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 131822627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).