[4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate

C34H43N5O14P2 — CID 122183306

About [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate

[4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate (PubChem CID 122183306) has the molecular formula C34H43N5O14P2 and a molecular weight of 807.69 g/mol. Its IUPAC name is [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate.

Molecular Properties

• Compound Name: [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate
• PubChem CID: 122183306
• Molecular Formula: C34H43N5O14P2
• Molecular Weight: 807.69 g/mol
• Exact Mass: 807.23
• IUPAC Name: [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate
• SMILES: CCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1
• InChI: InChI=1S/C34H43N5O14P2/c1-4-5-6-7-8-9-32(41)51-28-16-12-26(13-17-28)21-49-55(46,48-20-25-10-14-27(15-11-25)50-24(3)40)53-54(44,45)47-22-30-29(37-38-35)18-31(52-30)39-19-23(2)33(42)36-34(39)43/h10-17,19,29-31H,4-9,18,20-22H2,1-3H3,(H,44,45)(H,36,42,43)/t29-,30+,31+,55?/m0/s1
• InChIKey: ULMRRLPRDLJFTA-FMPOVOPESA-N
• XLogP: 6.68
• TPSA: 256.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.69
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate?

The IUPAC name of [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate (CID 122183306) is [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate.

What is the SMILES notation for [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate?

The canonical SMILES for [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate is CCCCCCCC(=O)Oc1ccc(COP(=O)(OCc2ccc(OC(C)=O)cc2)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1.

What is the InChIKey of [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate?

The InChIKey is ULMRRLPRDLJFTA-FMPOVOPESA-N. The full InChI is InChI=1S/C34H43N5O14P2/c1-4-5-6-7-8-9-32(41)51-28-16-12-26(13-17-28)21-49-55(46,48-20-25-10-14-27(15-11-25)50-24(3)40)53-54(44,45)47-22-30-29(37-38-35)18-31(52-30)39-19-23(2)33(42)36-34(39)43/h10-17,19,29-31H,4-9,18,20-22H2,1-3H3,(H,44,45)(H,36,42,43)/t29-,30+,31+,55?/m0/s1.

What are the key properties of [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate?

[4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate has a molecular weight of 807.69 g/mol, XLogP of 6.68, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate is sourced from PubChem (CID 122183306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).