[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate

C50H93N3O15P2 — CID 131822774

About [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate (PubChem CID 131822774) has the molecular formula C50H93N3O15P2 and a molecular weight of 1038.25 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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate.

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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate
• PubChem CID: 131822774
• Molecular Formula: C50H93N3O15P2
• Molecular Weight: 1038.25 g/mol
• Exact Mass: 1037.61
• 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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate
• SMILES: CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C50H93N3O15P2/c1-5-40(3)31-27-23-19-15-11-9-7-8-10-12-17-21-25-29-33-45(54)63-37-42(66-46(55)34-30-26-22-18-14-13-16-20-24-28-32-41(4)6-2)38-64-69(59,60)68-70(61,62)65-39-43-47(56)48(57)49(67-43)53-36-35-44(51)52-50(53)58/h35-36,40-43,47-49,56-57H,5-34,37-39H2,1-4H3,(H,59,60)(H,61,62)(H2,51,52,58)/t40?,41?,42-,43-,47+,48?,49-/m1/s1
• InChIKey: SXNDXJSPBXFVCS-JCEXZQBGSA-N
• XLogP: 11.17
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.25
LogP ≤ 5	11.17
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': '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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate?

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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate (CID 131822774) is [(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate.

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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate?

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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O)OC(=O)CCCCCCCCCCCCC(C)CC.

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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate?

The InChIKey is SXNDXJSPBXFVCS-JCEXZQBGSA-N. The full InChI is InChI=1S/C50H93N3O15P2/c1-5-40(3)31-27-23-19-15-11-9-7-8-10-12-17-21-25-29-33-45(54)63-37-42(66-46(55)34-30-26-22-18-14-13-16-20-24-28-32-41(4)6-2)38-64-69(59,60)68-70(61,62)65-39-43-47(56)48(57)49(67-43)53-36-35-44(51)52-50(53)58/h35-36,40-43,47-49,56-57H,5-34,37-39H2,1-4H3,(H,59,60)(H,61,62)(H2,51,52,58)/t40?,41?,42-,43-,47+,48?,49-/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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate?

[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate has a molecular weight of 1038.25 g/mol, XLogP of 11.17, 44 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-(14-methylhexadecanoyloxy)propyl] 18-methylicosanoate is sourced from PubChem (CID 131822774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).