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

C17H26N2O6Si — CID 101236673

IUPAC1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26N2O6Si/c1-7-17(23)11(10-20)24-14(19-9-8-12(21)18-15(19)22)13(17)25-26(5,6)16(2,3)4/h1,8-9,11,13-14,20,23H,10H2,2-6H3,(H,18,21,22)/t11-,13+,14-,17-/m1/s1
InChIKeyBFPOFWCSOJEYMU-ABYLEIOUSA-N
MW382.49 g/mol
LogP0.18
Rot. Bonds4

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

1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101236673) has the molecular formula C17H26N2O6Si and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID101236673
Molecular FormulaC17H26N2O6Si
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H26N2O6Si/c1-7-17(23)11(10-20)24-14(19-9-8-12(21)18-15(19)22)13(17)25-26(5,6)16(2,3)4/h1,8-9,11,13-14,20,23H,10H2,2-6H3,(H,18,21,22)/t11-,13+,14-,17-/m1/s1
InChIKeyBFPOFWCSOJEYMU-ABYLEIOUSA-N
XLogP0.18
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140973491
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
1-[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
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
1-[(4R,6R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 58227020
1-[(2R,3R,3aR,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-5-oxo-3,4,7,7a-tetrahydro-2H-furo[2,3-c]pyran-2-yl]pyrimidine-2,4-dione
CID 10668565
1-[(2R,3R,4E,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyimino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10571270
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
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
1-[(2R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-5-(hydroxymethyl)-4-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 15277628
1-[(2R,5R)-3-(1-bicyclo[1.1.1]pentanyl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 155936915
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70641681

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 101236673) is 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BFPOFWCSOJEYMU-ABYLEIOUSA-N. The full InChI is InChI=1S/C17H26N2O6Si/c1-7-17(23)11(10-20)24-14(19-9-8-12(21)18-15(19)22)13(17)25-26(5,6)16(2,3)4/h1,8-9,11,13-14,20,23H,10H2,2-6H3,(H,18,21,22)/t11-,13+,14-,17-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 382.49 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101236673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).