1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate

C28H46N2O13P- — CID 101038404

About 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate

1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate (PubChem CID 101038404) has the molecular formula C28H46N2O13P- and a molecular weight of 649.65 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate
• PubChem CID: 101038404
• Molecular Formula: C28H46N2O13P-
• Molecular Weight: 649.65 g/mol
• Exact Mass: 649.27
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate
• SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc([O-])nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCC
• InChI: InChI=1S/C28H47N2O13P/c1-3-5-7-9-11-13-23(32)39-17-20(42-24(33)14-12-10-8-6-4-2)18-40-44(37,38)41-19-21-25(34)26(35)27(43-21)30-16-15-22(31)29-28(30)36/h15-16,20-21,25-27,34-35H,3-14,17-19H2,1-2H3,(H,37,38)(H,29,31,36)/p-1/t20-,21-,25-,26-,27-/m1/s1
• InChIKey: DSMXSOSAEIHINP-ZMFAMYDGSA-M
• XLogP: 2.25
• TPSA: 216.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.65
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate (CID 101038404) is 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate.

What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate is CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H]1O[C@@H](n2ccc([O-])nc2=O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCC.

What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

The InChIKey is DSMXSOSAEIHINP-ZMFAMYDGSA-M. The full InChI is InChI=1S/C28H47N2O13P/c1-3-5-7-9-11-13-23(32)39-17-20(42-24(33)14-12-10-8-6-4-2)18-40-44(37,38)41-19-21-25(34)26(35)27(43-21)30-16-15-22(31)29-28(30)36/h15-16,20-21,25-27,34-35H,3-14,17-19H2,1-2H3,(H,37,38)(H,29,31,36)/p-1/t20-,21-,25-,26-,27-/m1/s1.

What are the key properties of 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate?

1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate has a molecular weight of 649.65 g/mol, XLogP of 2.25, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-5-[[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-olate is sourced from PubChem (CID 101038404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).