bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite

C69H80N5O11PSi2 — CID 102037331

IUPACbis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite
SMILESCc1cn([C@H]2C[C@H](OP(O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C69H80N5O11PSi2/c1-48-44-73(65(77)71-63(48)75)61-42-56(58(81-61)46-79-87(67(3,4)5,52-32-19-11-20-33-52)53-34-21-12-22-35-53)83-86(85-69(60-40-27-41-70-60,50-28-15-9-16-29-50)51-30-17-10-18-31-51)84-57-43-62(74-45-49(2)64(76)72-66(74)78)82-59(57)47-80-88(68(6,7)8,54-36-23-13-24-37-54)55-38-25-14-26-39-55/h9-26,28-39,44-45,56-62,70H,27,40-43,46-47H2,1-8H3,(H,71,75,77)(H,72,76,78)/t56-,57-,58+,59+,60-,61+,62+/m0/s1
InChIKeyJZVUYUXIUKCFDB-FARAWGPYSA-N
MW1242.57 g/mol
LogP9.14
Rot. Bonds21

About bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite

bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite (PubChem CID 102037331) has the molecular formula C69H80N5O11PSi2 and a molecular weight of 1242.57 g/mol. Its IUPAC name is bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite.

Molecular Properties

Compound Namebis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite
PubChem CID102037331
Molecular FormulaC69H80N5O11PSi2
Molecular Weight1242.57 g/mol
Exact Mass1241.51
IUPAC Namebis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite
SMILESCc1cn([C@H]2C[C@H](OP(O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C69H80N5O11PSi2/c1-48-44-73(65(77)71-63(48)75)61-42-56(58(81-61)46-79-87(67(3,4)5,52-32-19-11-20-33-52)53-34-21-12-22-35-53)83-86(85-69(60-40-27-41-70-60,50-28-15-9-16-29-50)51-30-17-10-18-31-51)84-57-43-62(74-45-49(2)64(76)72-66(74)78)82-59(57)47-80-88(68(6,7)8,54-36-23-13-24-37-54)55-38-25-14-26-39-55/h9-26,28-39,44-45,56-62,70H,27,40-43,46-47H2,1-8H3,(H,71,75,77)(H,72,76,78)/t56-,57-,58+,59+,60-,61+,62+/m0/s1
InChIKeyJZVUYUXIUKCFDB-FARAWGPYSA-N
XLogP9.14
TPSA186.36 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.57
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(1R)-2-(methylamino)-1-phenylethyl] phosphite
CID 134885488
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004
S-[2-bromo-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl] ethanethioate
CID 176850640
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;deuterioethane
CID 158715175
1-[(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-5-methylpyrimidine-2,4-dione
CID 10368003
1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11766595
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175861631
1-[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 11114591
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1R)-2-(methylamino)-1-phenylethyl] phosphite
CID 134885490
1-[(2R,4S,5S)-5-[(1S)-1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10628391
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527

Frequently Asked Questions

What is the IUPAC name of bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite?
The IUPAC name of bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite (CID 102037331) is bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite.
What is the SMILES notation for bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite?
The canonical SMILES for bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite is Cc1cn([C@H]2C[C@H](OP(O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN3)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite?
The InChIKey is JZVUYUXIUKCFDB-FARAWGPYSA-N. The full InChI is InChI=1S/C69H80N5O11PSi2/c1-48-44-73(65(77)71-63(48)75)61-42-56(58(81-61)46-79-87(67(3,4)5,52-32-19-11-20-33-52)53-34-21-12-22-35-53)83-86(85-69(60-40-27-41-70-60,50-28-15-9-16-29-50)51-30-17-10-18-31-51)84-57-43-62(74-45-49(2)64(76)72-66(74)78)82-59(57)47-80-88(68(6,7)8,54-36-23-13-24-37-54)55-38-25-14-26-39-55/h9-26,28-39,44-45,56-62,70H,27,40-43,46-47H2,1-8H3,(H,71,75,77)(H,72,76,78)/t56-,57-,58+,59+,60-,61+,62+/m0/s1.
What are the key properties of bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite?
bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite has a molecular weight of 1242.57 g/mol, XLogP of 9.14, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] phosphite is sourced from PubChem (CID 102037331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).