1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C24H36N2O5S2Si — CID 11375910

IUPAC1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCSc1ccccc1SCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36N2O5S2Si/c1-16-13-26(23(28)25-22(16)27)21-12-17(18(31-21)14-30-34(6,7)24(2,3)4)29-15-33-20-11-9-8-10-19(20)32-5/h8-11,13,17-18,21H,12,14-15H2,1-7H3,(H,25,27,28)/t17-,18+,21+/m0/s1
InChIKeyMSXWOQKGWADWMU-WAOWUJCRSA-N
MW524.78 g/mol
LogP5.01
Rot. Bonds9

About 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11375910) has the molecular formula C24H36N2O5S2Si and a molecular weight of 524.78 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID11375910
Molecular FormulaC24H36N2O5S2Si
Molecular Weight524.78 g/mol
Exact Mass524.18
IUPAC Name1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCSc1ccccc1SCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H36N2O5S2Si/c1-16-13-26(23(28)25-22(16)27)21-12-17(18(31-21)14-30-34(6,7)24(2,3)4)29-15-33-20-11-9-8-10-19(20)32-5/h8-11,13,17-18,21H,12,14-15H2,1-7H3,(H,25,27,28)/t17-,18+,21+/m0/s1
InChIKeyMSXWOQKGWADWMU-WAOWUJCRSA-N
XLogP5.01
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
1-[(2R,4S,5R)-4-(1H-benzimidazol-2-yloxy)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11178940
1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010322
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[methoxy(methyl)phosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101168159
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-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010327
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332182
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]phosphinic acid
CID 10746773
1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanyloxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 140914218
[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(trimethylsilyl) phosphite
CID 11757634
5-methyl-1-[(2R,4S,5R)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90912443
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-nitrophenyl)methyl hydrogen phosphite
CID 102410875

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11375910) is 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CSc1ccccc1SCO[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MSXWOQKGWADWMU-WAOWUJCRSA-N. The full InChI is InChI=1S/C24H36N2O5S2Si/c1-16-13-26(23(28)25-22(16)27)21-12-17(18(31-21)14-30-34(6,7)24(2,3)4)29-15-33-20-11-9-8-10-19(20)32-5/h8-11,13,17-18,21H,12,14-15H2,1-7H3,(H,25,27,28)/t17-,18+,21+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 524.78 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11375910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).