tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate

C18H30N2O7P- — CID 166504446

IUPACtert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
SMILESCc1cn(C2CC(OP(=O)([O-])OC(C)(C)C)C(CC(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N2O7P/c1-11-10-20(16(22)19-15(11)21)14-8-12(13(25-14)9-17(2,3)4)26-28(23,24)27-18(5,6)7/h10,12-14H,8-9H2,1-7H3,(H,23,24)(H,19,21,22)/p-1
InChIKeyIHFPBPOVOQMBIK-UHFFFAOYSA-M
MW417.42 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate

tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate (PubChem CID 166504446) has the molecular formula C18H30N2O7P- and a molecular weight of 417.42 g/mol. Its IUPAC name is tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate.

Molecular Properties

Compound Nametert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
PubChem CID166504446
Molecular FormulaC18H30N2O7P-
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Nametert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
SMILESCc1cn(C2CC(OP(=O)([O-])OC(C)(C)C)C(CC(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N2O7P/c1-11-10-20(16(22)19-15(11)21)14-8-12(13(25-14)9-17(2,3)4)26-28(23,24)27-18(5,6)7/h10,12-14H,8-9H2,1-7H3,(H,23,24)(H,19,21,22)/p-1
InChIKeyIHFPBPOVOQMBIK-UHFFFAOYSA-M
XLogP2.24
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

azanium [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate
CID 11124588
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010327
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[methoxy(methyl)phosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101168159
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
13-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxytridecyl [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 102303042
tert-butyl [(2R,3R,5R)-2-(2,2-dimethylpropyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;1-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxyoxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,4R,5R)-5-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione
CID 159451005
1-[(2R,4S,5R)-4-[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11124702
[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 11073309
[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 117064858
[(2R,3S,5R)-2-(azidomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (2-chlorophenyl) phosphate
CID 135021225

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?
The IUPAC name of tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate (CID 166504446) is tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate.
What is the SMILES notation for tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?
The canonical SMILES for tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate is Cc1cn(C2CC(OP(=O)([O-])OC(C)(C)C)C(CC(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?
The InChIKey is IHFPBPOVOQMBIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31N2O7P/c1-11-10-20(16(22)19-15(11)21)14-8-12(13(25-14)9-17(2,3)4)26-28(23,24)27-18(5,6)7/h10,12-14H,8-9H2,1-7H3,(H,23,24)(H,19,21,22)/p-1.
What are the key properties of tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate?
tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate has a molecular weight of 417.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-(2,2-dimethylpropyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] phosphate is sourced from PubChem (CID 166504446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).