[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate

C43H61N2O17P3 — CID 165413739

About [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate

[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate (PubChem CID 165413739) has the molecular formula C43H61N2O17P3 and a molecular weight of 970.88 g/mol. Its IUPAC name is [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate.

Molecular Properties

• Compound Name: [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate
• PubChem CID: 165413739
• Molecular Formula: C43H61N2O17P3
• Molecular Weight: 970.88 g/mol
• Exact Mass: 970.32
• IUPAC Name: [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate
• SMILES: CCCCCCCCCCCCCCC(=O)Oc1ccc(OP(=O)(OCc2ccc(OC(=O)CCCC)cc2)OP(=O)(O)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
• InChI: InChI=1S/C43H61N2O17P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-41(47)59-36-24-26-37(27-25-36)60-65(54,56-31-34-20-22-35(23-21-34)58-40(46)18-7-5-2)62-64(52,53)61-63(50,51)55-32-38-28-29-39(57-38)45-30-33(3)42(48)44-43(45)49/h20-30,38-39H,4-19,31-32H2,1-3H3,(H,50,51)(H,52,53)(H,44,48,49)/t38-,39+,65?/m0/s1
• InChIKey: VKPISPSZEPMCCJ-KSHUQNMYSA-N
• XLogP: 10.05
• TPSA: 254.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.88
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	3
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate?

The IUPAC name of [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate (CID 165413739) is [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate.

What is the SMILES notation for [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate?

The canonical SMILES for [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)Oc1ccc(OP(=O)(OCc2ccc(OC(=O)CCCC)cc2)OP(=O)(O)OP(=O)(O)OC[C@@H]2C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.

What is the InChIKey of [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate?

The InChIKey is VKPISPSZEPMCCJ-KSHUQNMYSA-N. The full InChI is InChI=1S/C43H61N2O17P3/c1-4-6-8-9-10-11-12-13-14-15-16-17-19-41(47)59-36-24-26-37(27-25-36)60-65(54,56-31-34-20-22-35(23-21-34)58-40(46)18-7-5-2)62-64(52,53)61-63(50,51)55-32-38-28-29-39(57-38)45-30-33(3)42(48)44-43(45)49/h20-30,38-39H,4-19,31-32H2,1-3H3,(H,50,51)(H,52,53)(H,44,48,49)/t38-,39+,65?/m0/s1.

What are the key properties of [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate?

[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate has a molecular weight of 970.88 g/mol, XLogP of 10.05, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate is sourced from PubChem (CID 165413739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).