[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate

About [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131822985) has the molecular formula C57H107N3O15P2 and a molecular weight of 1136.44 g/mol. Its IUPAC name is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

Compound Name	[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate
PubChem CID	131822985
Molecular Formula	C57H107N3O15P2
Molecular Weight	1136.44 g/mol
Exact Mass	1135.72
IUPAC Name	[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate
SMILES	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(O)[C@H]1O
InChI	InChI=1S/C57H107N3O15P2/c1-47(2)38-34-30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-37-41-53(62)73-49(44-70-52(61)40-36-32-28-24-20-16-13-9-11-15-19-23-27-31-35-39-48(3)4)45-71-76(66,67)75-77(68,69)72-46-50-54(63)55(64)56(74-50)60-43-42-51(58)59-57(60)65/h42-43,47-50,54-56,63-64H,5-41,44-46H2,1-4H3,(H,66,67)(H,68,69)(H2,58,59,65)/t49-,50-,54+,55?,56-/m1/s1
InChIKey	DNGJSKHPNDEPRX-MDZYJKDWSA-N
XLogP	13.90
TPSA	265.49 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	51
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.44
LogP ≤ 5	13.90
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131822985) is [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)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)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

The InChIKey is DNGJSKHPNDEPRX-MDZYJKDWSA-N. The full InChI is InChI=1S/C57H107N3O15P2/c1-47(2)38-34-30-26-22-18-14-10-7-5-6-8-12-17-21-25-29-33-37-41-53(62)73-49(44-70-52(61)40-36-32-28-24-20-16-13-9-11-15-19-23-27-31-35-39-48(3)4)45-71-76(66,67)75-77(68,69)72-46-50-54(63)55(64)56(74-50)60-43-42-51(58)59-57(60)65/h42-43,47-50,54-56,63-64H,5-41,44-46H2,1-4H3,(H,66,67)(H,68,69)(H2,58,59,65)/t49-,50-,54+,55?,56-/m1/s1.

What are the key properties of [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate?

[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 1136.44 g/mol, XLogP of 13.90, 51 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131822985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).