[(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,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate

C51H89N3O16P2 — CID 157002353

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,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate (PubChem CID 157002353) has the molecular formula C51H89N3O16P2 and a molecular weight of 1062.23 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,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate
• PubChem CID: 157002353
• Molecular Formula: C51H89N3O16P2
• Molecular Weight: 1062.23 g/mol
• Exact Mass: 1061.57
• 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,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate
• SMILES: CCCCCC(=O)/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)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C51H89N3O16P2/c1-4-5-26-32-42(55)33-28-23-19-15-13-17-20-24-29-34-46(56)65-38-43(68-47(57)35-30-25-21-16-12-10-8-6-7-9-11-14-18-22-27-31-41(2)3)39-66-71(61,62)70-72(63,64)67-40-44-48(58)49(59)50(69-44)54-37-36-45(52)53-51(54)60/h19,23,28,33,36-37,41,43-44,48-50,58-59H,4-18,20-22,24-27,29-32,34-35,38-40H2,1-3H3,(H,61,62)(H,63,64)(H2,52,53,60)/b23-19-,33-28+/t43-,44-,48-,49-,50-/m1/s1
• InChIKey: UMUYOLPGEXEJDT-JUYSDPKDSA-N
• XLogP: 10.43
• TPSA: 282.56 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	1062.23
LogP ≤ 5	10.43
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': 'Michael_acceptor_1', '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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate (CID 157002353) 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,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate is CCCCCC(=O)/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)CCCCCCCCCCCCCCCCCC(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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate?

The InChIKey is UMUYOLPGEXEJDT-JUYSDPKDSA-N. The full InChI is InChI=1S/C51H89N3O16P2/c1-4-5-26-32-42(55)33-28-23-19-15-13-17-20-24-29-34-46(56)65-38-43(68-47(57)35-30-25-21-16-12-10-8-6-7-9-11-14-18-22-27-31-41(2)3)39-66-71(61,62)70-72(63,64)67-40-44-48(58)49(59)50(69-44)54-37-36-45(52)53-51(54)60/h19,23,28,33,36-37,41,43-44,48-50,58-59H,4-18,20-22,24-27,29-32,34-35,38-40H2,1-3H3,(H,61,62)(H,63,64)(H2,52,53,60)/b23-19-,33-28+/t43-,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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate has a molecular weight of 1062.23 g/mol, XLogP of 10.43, 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-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 157002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).