[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate

C51H91N3O16P2 — CID 157001217

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate (PubChem CID 157001217) has the molecular formula C51H91N3O16P2 and a molecular weight of 1064.24 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate.

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 157001217
• Molecular Formula: C51H91N3O16P2
• Molecular Weight: 1064.24 g/mol
• Exact Mass: 1063.59
• 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate
• SMILES: CCCCCC1OC1C/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)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C51H91N3O16P2/c1-4-6-25-31-42-43(68-42)32-27-22-18-15-16-19-23-28-33-46(55)64-37-41(67-47(56)34-29-24-20-14-12-10-8-7-9-11-13-17-21-26-30-40(3)5-2)38-65-71(60,61)70-72(62,63)66-39-44-48(57)49(58)50(69-44)54-36-35-45(52)53-51(54)59/h22,27,35-36,40-44,48-50,57-58H,4-21,23-26,28-34,37-39H2,1-3H3,(H,60,61)(H,62,63)(H2,52,53,59)/b27-22-/t40?,41-,42?,43?,44-,48-,49-,50-/m1/s1
• InChIKey: QJXDZPOJURVPGL-XMLYNSNYSA-N
• XLogP: 10.46
• TPSA: 278.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 44
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.24
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	5
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': 'Three-membered_heterocycle', '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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate?

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate (CID 157001217) 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate.

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate?

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate is CCCCCC1OC1C/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)CCCCCCCCCCCCCCCCC(C)CC.

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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate?

The InChIKey is QJXDZPOJURVPGL-XMLYNSNYSA-N. The full InChI is InChI=1S/C51H91N3O16P2/c1-4-6-25-31-42-43(68-42)32-27-22-18-15-16-19-23-28-33-46(55)64-37-41(67-47(56)34-29-24-20-14-12-10-8-7-9-11-13-17-21-26-30-40(3)5-2)38-65-71(60,61)70-72(62,63)66-39-44-48(57)49(58)50(69-44)54-36-35-45(52)53-51(54)59/h22,27,35-36,40-44,48-50,57-58H,4-21,23-26,28-34,37-39H2,1-3H3,(H,60,61)(H,62,63)(H2,52,53,59)/b27-22-/t40?,41-,42?,43?,44-,48-,49-,50-/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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate has a molecular weight of 1064.24 g/mol, XLogP of 10.46, 44 rotatable bonds, 5 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-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 157001217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).