dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate

C10H17N2O13P3 — CID 123779807

IUPACdihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate
SMILESCC1(O)C(O)C(COP(O)OP(=O)(O)OP(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O13P3/c1-10(16)7(14)5(4-22-27(19)25-28(20,21)24-26(17)18)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16-19H,4H2,1H3,(H,20,21)(H,11,13,15)
InChIKeyDLMZGHCEYHFQRU-UHFFFAOYSA-N
MW466.17 g/mol
LogP-1.87
Rot. Bonds8

About dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate

dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate (PubChem CID 123779807) has the molecular formula C10H17N2O13P3 and a molecular weight of 466.17 g/mol. Its IUPAC name is dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate.

Molecular Properties

Compound Namedihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate
PubChem CID123779807
Molecular FormulaC10H17N2O13P3
Molecular Weight466.17 g/mol
Exact Mass465.99
IUPAC Namedihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate
SMILESCC1(O)C(O)C(COP(O)OP(=O)(O)OP(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H17N2O13P3/c1-10(16)7(14)5(4-22-27(19)25-28(20,21)24-26(17)18)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16-19H,4H2,1H3,(H,20,21)(H,11,13,15)
InChIKeyDLMZGHCEYHFQRU-UHFFFAOYSA-N
XLogP-1.87
TPSA230.23 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.17
LogP ≤ 5-1.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate with MolForge

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Related Compounds

[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
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
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
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
CID 14981854
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 123991489
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-ethylsulfanylphosphoryl]amino]propanoate
CID 140909638
1-[5-(ethoxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 91540180
[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155931450
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244

Frequently Asked Questions

What is the IUPAC name of dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate?
The IUPAC name of dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate (CID 123779807) is dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate.
What is the SMILES notation for dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate?
The canonical SMILES for dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate is CC1(O)C(O)C(COP(O)OP(=O)(O)OP(O)O)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate?
The InChIKey is DLMZGHCEYHFQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O13P3/c1-10(16)7(14)5(4-22-27(19)25-28(20,21)24-26(17)18)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16-19H,4H2,1H3,(H,20,21)(H,11,13,15).
What are the key properties of dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate?
dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate has a molecular weight of 466.17 g/mol, XLogP of -1.87, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate is sourced from PubChem (CID 123779807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).