1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

C47H58N4O12PS2Si- — CID 102410236

IUPAC1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O[P+]([S-])(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H59N4O12PS2Si/c1-29-25-50(44(54)48-42(29)52)40-23-36(62-64(65,66)59-28-39-37(63-67(8,9)46(3,4)5)24-41(61-39)51-26-30(2)43(53)49-45(51)55)38(60-40)27-58-47(31-13-11-10-12-14-31,32-15-19-34(56-6)20-16-32)33-17-21-35(57-7)22-18-33/h10-22,25-26,36-41H,23-24,27-28H2,1-9H3,(H,65,66)(H,48,52,54)(H,49,53,55)/p-1/t36-,37-,38+,39+,40+,41+/m0/s1
InChIKeyVTSVPZMNKZWZKK-WQWXBUOQSA-M
MW994.19 g/mol
LogP7.03
Rot. Bonds17

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (PubChem CID 102410236) has the molecular formula C47H58N4O12PS2Si- and a molecular weight of 994.19 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
PubChem CID102410236
Molecular FormulaC47H58N4O12PS2Si-
Molecular Weight994.19 g/mol
Exact Mass993.30
IUPAC Name1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O[P+]([S-])(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H59N4O12PS2Si/c1-29-25-50(44(54)48-42(29)52)40-23-36(62-64(65,66)59-28-39-37(63-67(8,9)46(3,4)5)24-41(61-39)51-26-30(2)43(53)49-45(51)55)38(60-40)27-58-47(31-13-11-10-12-14-31,32-15-19-34(56-6)20-16-32)33-17-21-35(57-7)22-18-33/h10-22,25-26,36-41H,23-24,27-28H2,1-9H3,(H,65,66)(H,48,52,54)(H,49,53,55)/p-1/t36-,37-,38+,39+,40+,41+/m0/s1
InChIKeyVTSVPZMNKZWZKK-WQWXBUOQSA-M
XLogP7.03
TPSA186.65 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.19
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyamino]ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102452925
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid
CID 10440895
1-[(2R,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfamoylamino]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332011
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(1S)-2-(methylamino)-1-phenylethyl] phosphite
CID 101181595
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-prop-2-enoxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134976261
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
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-4-[7-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl]oxyheptoxy]-5-methylpyrimidin-2-one
CID 66559321
[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanyl-sulfanylidenephosphanium
CID 14444365
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxophosphanium
CID 14606960
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14756973
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
[(2S,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 92906881

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?
The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate (CID 102410236) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O[P+]([S-])(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?
The InChIKey is VTSVPZMNKZWZKK-WQWXBUOQSA-M. The full InChI is InChI=1S/C47H59N4O12PS2Si/c1-29-25-50(44(54)48-42(29)52)40-23-36(62-64(65,66)59-28-39-37(63-67(8,9)46(3,4)5)24-41(61-39)51-26-30(2)43(53)49-45(51)55)38(60-40)27-58-47(31-13-11-10-12-14-31,32-15-19-34(56-6)20-16-32)33-17-21-35(57-7)22-18-33/h10-22,25-26,36-41H,23-24,27-28H2,1-9H3,(H,65,66)(H,48,52,54)(H,49,53,55)/p-1/t36-,37-,38+,39+,40+,41+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate?
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate has a molecular weight of 994.19 g/mol, XLogP of 7.03, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanyl-sulfidophosphaniumyl]oxyoxolan-2-yl]-5-methyl-2-oxopyrimidin-4-olate is sourced from PubChem (CID 102410236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).