[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H27N2O14P3Si — CID 163397847

IUPAC[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H27N2O14P3Si/c1-15(2,3)35(4,5)29-11-8-10(28-13(11)17-7-6-12(18)16-14(17)19)9-27-33(23,24)31-34(25,26)30-32(20,21)22/h6-8,11,13H,9H2,1-5H3,(H,23,24)(H,25,26)(H,16,18,19)(H2,20,21,22)/t11-,13-/m1/s1
InChIKeyOCJAJQJTNLBPAI-DGCLKSJQSA-N
MW580.39 g/mol
LogP1.68
Rot. Bonds10

About [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 163397847) has the molecular formula C15H27N2O14P3Si and a molecular weight of 580.39 g/mol. Its IUPAC name is [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID163397847
Molecular FormulaC15H27N2O14P3Si
Molecular Weight580.39 g/mol
Exact Mass580.04
IUPAC Name[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C=C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C15H27N2O14P3Si/c1-15(2,3)35(4,5)29-11-8-10(28-13(11)17-7-6-12(18)16-14(17)19)9-27-33(23,24)31-34(25,26)30-32(20,21)22/h6-8,11,13H,9H2,1-5H3,(H,23,24)(H,25,26)(H,16,18,19)(H2,20,21,22)/t11-,13-/m1/s1
InChIKeyOCJAJQJTNLBPAI-DGCLKSJQSA-N
XLogP1.68
TPSA233.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.39
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrooxepin-2-yl]pyrimidine-2,4-dione
CID 146028003
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-carboxylate
CID 11223612
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758
[[(1R,3R,4R,7S)-3-(2,4-dioxopyrimidin-1-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125303
[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134603319
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121245855
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175344269
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87221305
[[4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 22251612
[[5-(2,4-dioxopyrimidin-1-yl)-3-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123176516

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 163397847) is [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OCJAJQJTNLBPAI-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H27N2O14P3Si/c1-15(2,3)35(4,5)29-11-8-10(28-13(11)17-7-6-12(18)16-14(17)19)9-27-33(23,24)31-34(25,26)30-32(20,21)22/h6-8,11,13H,9H2,1-5H3,(H,23,24)(H,25,26)(H,16,18,19)(H2,20,21,22)/t11-,13-/m1/s1.
What are the key properties of [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 580.39 g/mol, XLogP of 1.68, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,4-dioxopyrimidin-1-yl)-2,3-dihydrofuran-5-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 163397847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).