[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C12H17N2O8P — CID 175935384

IUPAC[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C[C@]1(O)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C12H17N2O8P/c1-3-12(17)4-9(22-8(12)6-21-23(18,19)20)14-5-7(2)10(15)13-11(14)16/h3,5,8-9,17H,1,4,6H2,2H3,(H,13,15,16)(H2,18,19,20)/t8-,9-,12+/m1/s1
InChIKeyWGOZSKVMFXGVSW-LNLATYFQSA-N
MW348.25 g/mol
LogP-0.84
Rot. Bonds5

About [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 175935384) has the molecular formula C12H17N2O8P and a molecular weight of 348.25 g/mol. Its IUPAC name is [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID175935384
Molecular FormulaC12H17N2O8P
Molecular Weight348.25 g/mol
Exact Mass348.07
IUPAC Name[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESC=C[C@]1(O)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O
InChIInChI=1S/C12H17N2O8P/c1-3-12(17)4-9(22-8(12)6-21-23(18,19)20)14-5-7(2)10(15)13-11(14)16/h3,5,8-9,17H,1,4,6H2,2H3,(H,13,15,16)(H2,18,19,20)/t8-,9-,12+/m1/s1
InChIKeyWGOZSKVMFXGVSW-LNLATYFQSA-N
XLogP-0.84
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-prop-2-enoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122419534
CID 18531019
CID 18531019
[(2R,3R,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 46936617
[(2R,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 57496821
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 163842595
disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 87076385
ethenyl-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 5274137
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 175935384) is [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is C=C[C@]1(O)C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O.
What is the InChIKey of [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WGOZSKVMFXGVSW-LNLATYFQSA-N. The full InChI is InChI=1S/C12H17N2O8P/c1-3-12(17)4-9(22-8(12)6-21-23(18,19)20)14-5-7(2)10(15)13-11(14)16/h3,5,8-9,17H,1,4,6H2,2H3,(H,13,15,16)(H2,18,19,20)/t8-,9-,12+/m1/s1.
What are the key properties of [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 348.25 g/mol, XLogP of -0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 175935384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).