[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C65H66N7O12PS2Si — CID 134885897

About [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 134885897) has the molecular formula C65H66N7O12PS2Si and a molecular weight of 1260.47 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• PubChem CID: 134885897
• Molecular Formula: C65H66N7O12PS2Si
• Molecular Weight: 1260.47 g/mol
• Exact Mass: 1259.37
• IUPAC Name: [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=S)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)SCC[Si](C)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C65H66N7O12PS2Si/c1-43-38-71(64(76)70-62(43)74)57-36-53(81-44(2)73)56(83-57)40-80-85(86,87-34-35-88(5,51-22-14-8-15-23-51)52-24-16-9-17-25-52)84-54-37-58(72-42-68-59-60(66-41-67-61(59)72)69-63(75)45-18-10-6-11-19-45)82-55(54)39-79-65(46-20-12-7-13-21-46,47-26-30-49(77-3)31-27-47)48-28-32-50(78-4)33-29-48/h6-33,38,41-42,53-58H,34-37,39-40H2,1-5H3,(H,70,74,76)(H,66,67,69,75)/t53-,54-,55+,56+,57+,58+,85?/m0/s1
• InChIKey: FVNXOCKVOHZTDG-OAEKUVGSSA-N
• XLogP: 9.72
• TPSA: 218.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.47
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 134885897) is [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(=S)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(C)=O)SCC[Si](C)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The InChIKey is FVNXOCKVOHZTDG-OAEKUVGSSA-N. The full InChI is InChI=1S/C65H66N7O12PS2Si/c1-43-38-71(64(76)70-62(43)74)57-36-53(81-44(2)73)56(83-57)40-80-85(86,87-34-35-88(5,51-22-14-8-15-23-51)52-24-16-9-17-25-52)84-54-37-58(72-42-68-59-60(66-41-67-61(59)72)69-63(75)45-18-10-6-11-19-45)82-55(54)39-79-65(46-20-12-7-13-21-46,47-26-30-49(77-3)31-27-47)48-28-32-50(78-4)33-29-48/h6-33,38,41-42,53-58H,34-37,39-40H2,1-5H3,(H,70,74,76)(H,66,67,69,75)/t53-,54-,55+,56+,57+,58+,85?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 1260.47 g/mol, XLogP of 9.72, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[2-[methyl(diphenyl)silyl]ethylsulfanyl]phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 134885897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).