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

C10H17N2O13P3S — CID 123936728

IUPAC[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESCOC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C10H17N2O13P3S/c1-21-10(4-2-8(23-10)12-5-3-7(13)11-9(12)14)6-22-28(20,29)25-27(18,19)24-26(15,16)17/h3,5,8H,2,4,6H2,1H3,(H,18,19)(H,20,29)(H,11,13,14)(H2,15,16,17)
InChIKeyHGIGWXYGFNNTCN-UHFFFAOYSA-N
MW498.24 g/mol
LogP-0.35
Rot. Bonds9

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

[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 123936728) has the molecular formula C10H17N2O13P3S and a molecular weight of 498.24 g/mol. Its IUPAC name is [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
PubChem CID123936728
Molecular FormulaC10H17N2O13P3S
Molecular Weight498.24 g/mol
Exact Mass497.97
IUPAC Name[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESCOC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C10H17N2O13P3S/c1-21-10(4-2-8(23-10)12-5-3-7(13)11-9(12)14)6-22-28(20,29)25-27(18,19)24-26(15,16)17/h3,5,8H,2,4,6H2,1H3,(H,18,19)(H,20,29)(H,11,13,14)(H2,15,16,17)
InChIKeyHGIGWXYGFNNTCN-UHFFFAOYSA-N
XLogP-0.35
TPSA216.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123502933
[[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
[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,3-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144948869
[5-(2,4-dioxopyrimidin-1-yl)-2-ethoxy-4-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123155673
[(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
[[(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
[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 118612374
[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126586763
[[(2R,3S,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134603319
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

Frequently Asked Questions

What is the IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 123936728) is [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.
What is the SMILES notation for [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is COC1(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)CCC(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is HGIGWXYGFNNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O13P3S/c1-21-10(4-2-8(23-10)12-5-3-7(13)11-9(12)14)6-22-28(20,29)25-27(18,19)24-26(15,16)17/h3,5,8H,2,4,6H2,1H3,(H,18,19)(H,20,29)(H,11,13,14)(H2,15,16,17).
What are the key properties of [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 498.24 g/mol, XLogP of -0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 123936728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).