[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C16H18N2O8P+ — CID 123991489

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCC1(O)C(O)C(CO[P+](=O)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H17N2O8P/c1-16(22)13(20)11(9-24-27(23)26-10-5-3-2-4-6-10)25-14(16)18-8-7-12(19)17-15(18)21/h2-8,11,13-14,20,22H,9H2,1H3/p+1
InChIKeyYVDCHYWOXDPBBZ-UHFFFAOYSA-O
MW397.30 g/mol
LogP0.30
Rot. Bonds6

About [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 123991489) has the molecular formula C16H18N2O8P+ and a molecular weight of 397.30 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
PubChem CID123991489
Molecular FormulaC16H18N2O8P+
Molecular Weight397.30 g/mol
Exact Mass397.08
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
SMILESCC1(O)C(O)C(CO[P+](=O)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H17N2O8P/c1-16(22)13(20)11(9-24-27(23)26-10-5-3-2-4-6-10)25-14(16)18-8-7-12(19)17-15(18)21/h2-8,11,13-14,20,22H,9H2,1H3/p+1
InChIKeyYVDCHYWOXDPBBZ-UHFFFAOYSA-O
XLogP0.30
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 134221087
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 118019511
[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123940169
[5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 123784285
dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate
CID 123779807
1-[(2R,3S,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 118476572
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]-3-methylbutanoate
CID 123820995
2-[2-(tert-butyldisulfanyl)phenyl]ethoxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
CID 121404652
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 16732254
[(2R,3R,4S)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 121315128

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 123991489) is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is CC1(O)C(O)C(CO[P+](=O)Oc2ccccc2)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
The InChIKey is YVDCHYWOXDPBBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N2O8P/c1-16(22)13(20)11(9-24-27(23)26-10-5-3-2-4-6-10)25-14(16)18-8-7-12(19)17-15(18)21/h2-8,11,13-14,20,22H,9H2,1H3/p+1.
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 397.30 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 123991489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).