[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

C10H16N2O12P2 — CID 71346355

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCC1(O)C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(4-22-26(20,21)24-25(17,18)19)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,11,13,15)(H2,17,18,19)
InChIKeyLFWWNDZBFDONAW-UHFFFAOYSA-N
MW418.19 g/mol
LogP-2.23
Rot. Bonds6

About [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate

[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 71346355) has the molecular formula C10H16N2O12P2 and a molecular weight of 418.19 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID71346355
Molecular FormulaC10H16N2O12P2
Molecular Weight418.19 g/mol
Exact Mass418.02
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCC1(O)C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(4-22-26(20,21)24-25(17,18)19)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,11,13,15)(H2,17,18,19)
InChIKeyLFWWNDZBFDONAW-UHFFFAOYSA-N
XLogP-2.23
TPSA217.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[[(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
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155931450
dihydroxyphosphanyl [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphanyl] hydrogen phosphate
CID 123779807
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphoroso hydrogen phosphate
CID 89095830
[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449784
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 126723576
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159870977

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate (CID 71346355) is [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate is CC1(O)C(O)C(COP(=O)(O)OP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is LFWWNDZBFDONAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(4-22-26(20,21)24-25(17,18)19)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,11,13,15)(H2,17,18,19).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate?
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 418.19 g/mol, XLogP of -2.23, 6 rotatable bonds, 6 hydrogen bond donors, and 10 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]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 71346355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).