3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C57H75N4O10PSi — CID 102106640

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 102106640) has the molecular formula C57H75N4O10PSi and a molecular weight of 1035.30 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 102106640
• Molecular Formula: C57H75N4O10PSi
• Molecular Weight: 1035.30 g/mol
• Exact Mass: 1034.50
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(CC(=O)c4ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc4)c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C57H75N4O10PSi/c1-38(2)61(39(3)4)72(68-33-17-32-58)70-52-34-54(59-35-43(11)55(63)60(56(59)64)36-51(62)44-20-26-50(27-21-44)71-73(40(5)6,41(7)8)42(9)10)69-53(52)37-67-57(45-18-15-14-16-19-45,46-22-28-48(65-12)29-23-46)47-24-30-49(66-13)31-25-47/h14-16,18-31,35,38-42,52-54H,17,33-34,36-37H2,1-13H3/t52-,53+,54+,72?/m0/s1
• InChIKey: UTJIGXFZKYRLFF-DBRXPLQISA-N
• XLogP: 11.73
• TPSA: 152.71 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.30
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 102106640) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)n(CC(=O)c4ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc4)c3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is UTJIGXFZKYRLFF-DBRXPLQISA-N. The full InChI is InChI=1S/C57H75N4O10PSi/c1-38(2)61(39(3)4)72(68-33-17-32-58)70-52-34-54(59-35-43(11)55(63)60(56(59)64)36-51(62)44-20-26-50(27-21-44)71-73(40(5)6,41(7)8)42(9)10)69-53(52)37-67-57(45-18-15-14-16-19-45,46-22-28-48(65-12)29-23-46)47-24-30-49(66-13)31-25-47/h14-16,18-31,35,38-42,52-54H,17,33-34,36-37H2,1-13H3/t52-,53+,54+,72?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 1035.30 g/mol, XLogP of 11.73, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[5-methyl-2,4-dioxo-3-[2-oxo-2-[4-tri(propan-2-yl)silyloxyphenyl]ethyl]pyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 102106640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).