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

C20H32N2O6Si — CID 134973112

IUPAC1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@]1(CO[Si](C)(C)C(C)(C)C)OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OCOC
InChIInChI=1S/C20H32N2O6Si/c1-9-20(12-27-29(7,8)19(3,4)5)15(26-13-25-6)10-16(28-20)22-11-14(2)17(23)21-18(22)24/h1,11,15-16H,10,12-13H2,2-8H3,(H,21,23,24)/t15-,16?,20+/m0/s1
InChIKeyQRCCPGPSHRZJKO-XNKIQEMOSA-N
MW424.57 g/mol
LogP2.15
Rot. Bonds7

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

1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 134973112) has the molecular formula C20H32N2O6Si and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID134973112
Molecular FormulaC20H32N2O6Si
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@]1(CO[Si](C)(C)C(C)(C)C)OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OCOC
InChIInChI=1S/C20H32N2O6Si/c1-9-20(12-27-29(7,8)19(3,4)5)15(26-13-25-6)10-16(28-20)22-11-14(2)17(23)21-18(22)24/h1,11,15-16H,10,12-13H2,2-8H3,(H,21,23,24)/t15-,16?,20+/m0/s1
InChIKeyQRCCPGPSHRZJKO-XNKIQEMOSA-N
XLogP2.15
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 16719922
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101256369
[(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11670287
1-[(2R,5R)-5-ethynyl-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87175436
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11574799
[3-tert-butylsulfinyl-2-ethynyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 123879711
[(2R,3R,5R)-2-ethynyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11588761
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
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,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332182
1-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11313759

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 134973112) is 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is C#C[C@]1(CO[Si](C)(C)C(C)(C)C)OC(n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OCOC.
What is the InChIKey of 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QRCCPGPSHRZJKO-XNKIQEMOSA-N. The full InChI is InChI=1S/C20H32N2O6Si/c1-9-20(12-27-29(7,8)19(3,4)5)15(26-13-25-6)10-16(28-20)22-11-14(2)17(23)21-18(22)24/h1,11,15-16H,10,12-13H2,2-8H3,(H,21,23,24)/t15-,16?,20+/m0/s1.
What are the key properties of 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 424.57 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethynyl-4-(methoxymethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 134973112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).