[3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate

C44H77N3O15P2 — CID 162928968

About [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate

[3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate (PubChem CID 162928968) has the molecular formula C44H77N3O15P2 and a molecular weight of 950.05 g/mol. Its IUPAC name is [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate.

Molecular Properties

• Compound Name: [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
• PubChem CID: 162928968
• Molecular Formula: C44H77N3O15P2
• Molecular Weight: 950.05 g/mol
• Exact Mass: 949.48
• IUPAC Name: [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate
• SMILES: CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC
• InChI: InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)
• InChIKey: LBKBJHVQQNUXGQ-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 265.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.05
LogP ≤ 5	8.66
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?

The IUPAC name of [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate (CID 162928968) is [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate.

What is the SMILES notation for [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?

The canonical SMILES for [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC.

What is the InChIKey of [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?

The InChIKey is LBKBJHVQQNUXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H77N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h13-16,31-32,36-37,41-43,50-51H,3-12,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52).

What are the key properties of [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate?

[3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate has a molecular weight of 950.05 g/mol, XLogP of 8.66, 38 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hexadec-9-enoyloxypropyl] hexadec-9-enoate is sourced from PubChem (CID 162928968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).