[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate

C52H91N3O16P2 — CID 157002456

About [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate (PubChem CID 157002456) has the molecular formula C52H91N3O16P2 and a molecular weight of 1076.25 g/mol. Its IUPAC name is [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate
• PubChem CID: 157002456
• Molecular Formula: C52H91N3O16P2
• Molecular Weight: 1076.25 g/mol
• Exact Mass: 1075.59
• IUPAC Name: [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate
• SMILES: CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)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/C52H91N3O16P2/c1-4-5-27-33-43(56)34-29-24-20-16-14-18-22-26-31-36-48(58)69-44(39-66-47(57)35-30-25-21-17-13-11-9-7-6-8-10-12-15-19-23-28-32-42(2)3)40-67-72(62,63)71-73(64,65)68-41-45-49(59)50(60)51(70-45)55-38-37-46(53)54-52(55)61/h20,24,29,34,37-38,42,44-45,49-51,59-60H,4-19,21-23,25-28,30-33,35-36,39-41H2,1-3H3,(H,62,63)(H,64,65)(H2,53,54,61)/b24-20-,34-29+/t44-,45-,49-,50-,51-/m1/s1
• InChIKey: MTTAUCHCWDMWLJ-VIFYKJHJSA-N
• XLogP: 10.82
• TPSA: 282.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.25
LogP ≤ 5	10.82
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)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate (CID 157002456) is [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate is CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)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)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate?

The InChIKey is MTTAUCHCWDMWLJ-VIFYKJHJSA-N. The full InChI is InChI=1S/C52H91N3O16P2/c1-4-5-27-33-43(56)34-29-24-20-16-14-18-22-26-31-36-48(58)69-44(39-66-47(57)35-30-25-21-17-13-11-9-7-6-8-10-12-15-19-23-28-32-42(2)3)40-67-72(62,63)71-73(64,65)68-41-45-49(59)50(60)51(70-45)55-38-37-46(53)54-52(55)61/h20,24,29,34,37-38,42,44-45,49-51,59-60H,4-19,21-23,25-28,30-33,35-36,39-41H2,1-3H3,(H,62,63)(H,64,65)(H2,53,54,61)/b24-20-,34-29+/t44-,45-,49-,50-,51-/m1/s1.

What are the key properties of [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate?

[(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate has a molecular weight of 1076.25 g/mol, XLogP of 10.82, 45 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate is sourced from PubChem (CID 157002456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).