(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde

C16H26N2O6Si — CID 57081332

IUPAC(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@]1(C=O)CO
InChIInChI=1S/C16H26N2O6Si/c1-15(2,3)25(4,5)24-11-8-13(23-16(11,9-19)10-20)18-7-6-12(21)17-14(18)22/h6-7,9,11,13,20H,8,10H2,1-5H3,(H,17,21,22)/t11?,13-,16-/m0/s1
InChIKeyJRAMAQRTUZKIHR-DKGPUHFJSA-N
MW370.48 g/mol
LogP0.78
Rot. Bonds5

About (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde

(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde (PubChem CID 57081332) has the molecular formula C16H26N2O6Si and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
PubChem CID57081332
Molecular FormulaC16H26N2O6Si
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OC1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@]1(C=O)CO
InChIInChI=1S/C16H26N2O6Si/c1-15(2,3)25(4,5)24-11-8-13(23-16(11,9-19)10-20)18-7-6-12(21)17-14(18)22/h6-7,9,11,13,20H,8,10H2,1-5H3,(H,17,21,22)/t11?,13-,16-/m0/s1
InChIKeyJRAMAQRTUZKIHR-DKGPUHFJSA-N
XLogP0.78
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57148783
3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolane-2-carbaldehyde;3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolane-2-carbaldehyde
CID 162219844
1-[(2R,4S)-5,5-bis(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 169068397
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
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-[(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-[(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,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
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123536148
[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 169068547
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxyiminomethyl)oxolan-2-yl]methanol
CID 131743847

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde (CID 57081332) is (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde is CC(C)(C)[Si](C)(C)OC1C[C@@H](n2ccc(=O)[nH]c2=O)O[C@@]1(C=O)CO.
What is the InChIKey of (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
The InChIKey is JRAMAQRTUZKIHR-DKGPUHFJSA-N. The full InChI is InChI=1S/C16H26N2O6Si/c1-15(2,3)25(4,5)24-11-8-13(23-16(11,9-19)10-20)18-7-6-12(21)17-14(18)22/h6-7,9,11,13,20H,8,10H2,1-5H3,(H,17,21,22)/t11?,13-,16-/m0/s1.
What are the key properties of (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde?
(2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde has a molecular weight of 370.48 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 57081332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).