S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate

C44H58FN4O8PS — CID 163418318

About S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate

S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate (PubChem CID 163418318) has the molecular formula C44H58FN4O8PS and a molecular weight of 853.01 g/mol. Its IUPAC name is S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate
• PubChem CID: 163418318
• Molecular Formula: C44H58FN4O8PS
• Molecular Weight: 853.01 g/mol
• Exact Mass: 852.37
• IUPAC Name: S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate
• SMILES: CCC(C)(C)C(=O)SCCOP(OC1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2ccc(N)nc2=O)C1F)N(C(C)C)C(C)C
• InChI: InChI=1S/C44H58FN4O8PS/c1-10-43(6,7)41(50)59-27-26-55-58(49(29(2)3)30(4)5)57-39-36(56-40(38(39)45)48-25-24-37(46)47-42(48)51)28-54-44(31-14-12-11-13-15-31,32-16-20-34(52-8)21-17-32)33-18-22-35(53-9)23-19-33/h11-25,29-30,36,38-40H,10,26-28H2,1-9H3,(H2,46,47,51)
• InChIKey: AGICKOLZCYYQDY-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 136.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.01
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate?

The IUPAC name of S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate (CID 163418318) is S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate.

What is the SMILES notation for S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate?

The canonical SMILES for S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate is CCC(C)(C)C(=O)SCCOP(OC1C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC(n2ccc(N)nc2=O)C1F)N(C(C)C)C(C)C.

What is the InChIKey of S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate?

The InChIKey is AGICKOLZCYYQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58FN4O8PS/c1-10-43(6,7)41(50)59-27-26-55-58(49(29(2)3)30(4)5)57-39-36(56-40(38(39)45)48-25-24-37(46)47-42(48)51)28-54-44(31-14-12-11-13-15-31,32-16-20-34(52-8)21-17-32)33-18-22-35(53-9)23-19-33/h11-25,29-30,36,38-40H,10,26-28H2,1-9H3,(H2,46,47,51).

What are the key properties of S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate?

S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate has a molecular weight of 853.01 g/mol, XLogP of 8.53, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl] 2,2-dimethylbutanethioate is sourced from PubChem (CID 163418318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).