[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C10H17N2O14P3S — CID 123502933

IUPAC[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESCOC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(=O)[nH]c2=O)CC1O
InChIInChI=1S/C10H17N2O14P3S/c1-22-10(5-23-29(21,30)26-28(19,20)25-27(16,17)18)6(13)4-8(24-10)12-3-2-7(14)11-9(12)15/h2-3,6,8,13H,4-5H2,1H3,(H,19,20)(H,21,30)(H,11,14,15)(H2,16,17,18)
InChIKeySYZDOITYKYBCQR-UHFFFAOYSA-N
MW514.24 g/mol
LogP-1.38
Rot. Bonds9

About [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 123502933) has the molecular formula C10H17N2O14P3S and a molecular weight of 514.24 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
PubChem CID123502933
Molecular FormulaC10H17N2O14P3S
Molecular Weight514.24 g/mol
Exact Mass513.96
IUPAC Name[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESCOC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(=O)[nH]c2=O)CC1O
InChIInChI=1S/C10H17N2O14P3S/c1-22-10(5-23-29(21,30)26-28(19,20)25-27(16,17)18)6(13)4-8(24-10)12-3-2-7(14)11-9(12)15/h2-3,6,8,13H,4-5H2,1H3,(H,19,20)(H,21,30)(H,11,14,15)(H2,16,17,18)
InChIKeySYZDOITYKYBCQR-UHFFFAOYSA-N
XLogP-1.38
TPSA236.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123936728
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123143018
[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 137453953
[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134603319
[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144948869
[[(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
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54381271
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 25006016
[[5-(2,4-dioxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123760271
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
[[(3R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174078762
[[(2R,3S,4R,5R)-2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118016691

Frequently Asked Questions

What is the IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 123502933) is [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is COC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)OC(n2ccc(=O)[nH]c2=O)CC1O.
What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is SYZDOITYKYBCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O14P3S/c1-22-10(5-23-29(21,30)26-28(19,20)25-27(16,17)18)6(13)4-8(24-10)12-3-2-7(14)11-9(12)15/h2-3,6,8,13H,4-5H2,1H3,(H,19,20)(H,21,30)(H,11,14,15)(H2,16,17,18).
What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 514.24 g/mol, XLogP of -1.38, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 123502933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).