1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C18H32N2O6SSi — CID 58871641

IUPAC1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCSCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C18H32N2O6SSi/c1-18(2,3)28(5,6)26-15-14(22)12(11-24-9-10-27-4)25-16(15)20-8-7-13(21)19-17(20)23/h7-8,12,14-16,22H,9-11H2,1-6H3,(H,19,21,23)/t12-,14?,15+,16-/m1/s1
InChIKeyXQEDOOWEIKRGOM-QSBXLFSZSA-N
MW432.62 g/mol
LogP1.56
Rot. Bonds8

About 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 58871641) has the molecular formula C18H32N2O6SSi and a molecular weight of 432.62 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID58871641
Molecular FormulaC18H32N2O6SSi
Molecular Weight432.62 g/mol
Exact Mass432.18
IUPAC Name1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCSCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O
InChIInChI=1S/C18H32N2O6SSi/c1-18(2,3)28(5,6)26-15-14(22)12(11-24-9-10-27-4)25-16(15)20-8-7-13(21)19-17(20)23/h7-8,12,14-16,22H,9-11H2,1-6H3,(H,19,21,23)/t12-,14?,15+,16-/m1/s1
InChIKeyXQEDOOWEIKRGOM-QSBXLFSZSA-N
XLogP1.56
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.62
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione;tritiomethane
CID 159009443
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22899191
1-[(2R,3R,4R,5R)-5-(aminomethyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 10719208
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743
[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 101203363
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]oxolan-2-yl]pyrimidine-2,4-dione
CID 57337248
[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 174108056
2-[(2S,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]acetic acid
CID 10525035
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 157163438

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 58871641) is 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CSCCOC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O[Si](C)(C)C(C)(C)C)C1O.
What is the InChIKey of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XQEDOOWEIKRGOM-QSBXLFSZSA-N. The full InChI is InChI=1S/C18H32N2O6SSi/c1-18(2,3)28(5,6)26-15-14(22)12(11-24-9-10-27-4)25-16(15)20-8-7-13(21)19-17(20)23/h7-8,12,14-16,22H,9-11H2,1-6H3,(H,19,21,23)/t12-,14?,15+,16-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 432.62 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(2-methylsulfanylethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58871641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).