(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile

C17H27N3O7Si — CID 102222535

IUPAC(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](O)(C#N)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H27N3O7Si/c1-16(2,3)28(4,5)26-8-10-12(22)13(23)17(25,9-18)14(27-10)20-7-6-11(21)19-15(20)24/h6-7,10,12-14,22-23,25H,8H2,1-5H3,(H,19,21,24)/t10-,12+,13+,14-,17+/m1/s1
InChIKeyDFXICRKRJQCJPM-OMKXWNATSA-N
MW413.50 g/mol
LogP-0.57
Rot. Bonds4

About (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile

(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile (PubChem CID 102222535) has the molecular formula C17H27N3O7Si and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile
PubChem CID102222535
Molecular FormulaC17H27N3O7Si
Molecular Weight413.50 g/mol
Exact Mass413.16
IUPAC Name(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](O)(C#N)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H27N3O7Si/c1-16(2,3)28(4,5)26-8-10-12(22)13(23)17(25,9-18)14(27-10)20-7-6-11(21)19-15(20)24/h6-7,10,12-14,22-23,25H,8H2,1-5H3,(H,19,21,24)/t10-,12+,13+,14-,17+/m1/s1
InChIKeyDFXICRKRJQCJPM-OMKXWNATSA-N
XLogP-0.57
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile with MolForge

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Related Compounds

1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743
1-[(2R,4R,5R)-3,3-dibromo-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 141489547
1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enyloxolan-2-yl]pyrimidine-2,4-dione
CID 11280520
(2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
CID 5469271
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-3-methyl-4-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 140866833
1-[(2S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 57150410
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
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
(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-ylidene]acetonitrile
CID 5469825
1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 20744743
1-[(2R,3R,4R,5R)-3-(ethoxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 16757123
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile?
The IUPAC name of (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile (CID 102222535) is (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile.
What is the SMILES notation for (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile?
The canonical SMILES for (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](O)(C#N)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile?
The InChIKey is DFXICRKRJQCJPM-OMKXWNATSA-N. The full InChI is InChI=1S/C17H27N3O7Si/c1-16(2,3)28(4,5)26-8-10-12(22)13(23)17(25,9-18)14(27-10)20-7-6-11(21)19-15(20)24/h6-7,10,12-14,22-23,25H,8H2,1-5H3,(H,19,21,24)/t10-,12+,13+,14-,17+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile?
(2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile has a molecular weight of 413.50 g/mol, XLogP of -0.57, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-3-carbonitrile is sourced from PubChem (CID 102222535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).