[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate

C11H18N2O10P2S — CID 155136392

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCOC1C(OP(C)(O)=S)C(COP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H18N2O10P2S/c1-20-9-8(23-24(2,16)26)6(5-21-25(17,18)19)22-10(9)13-4-3-7(14)12-11(13)15/h3-4,6,8-10H,5H2,1-2H3,(H,16,26)(H,12,14,15)(H2,17,18,19)
InChIKeyLSKBHVMVVRWCKB-UHFFFAOYSA-N
MW432.28 g/mol
LogP-1.12
Rot. Bonds7

About [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate

[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 155136392) has the molecular formula C11H18N2O10P2S and a molecular weight of 432.28 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID155136392
Molecular FormulaC11H18N2O10P2S
Molecular Weight432.28 g/mol
Exact Mass432.02
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCOC1C(OP(C)(O)=S)C(COP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H18N2O10P2S/c1-20-9-8(23-24(2,16)26)6(5-21-25(17,18)19)22-10(9)13-4-3-7(14)12-11(13)15/h3-4,6,8-10H,5H2,1-2H3,(H,16,26)(H,12,14,15)(H2,17,18,19)
InChIKeyLSKBHVMVVRWCKB-UHFFFAOYSA-N
XLogP-1.12
TPSA169.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
[(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-methoxy-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 140911461
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[2-[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]cyclopropyl]phosphonic acid;ethane
CID 170630624
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 155885694
CID 88572292
CID 88572292
[(2R,3S,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-fluoro-5-(phosphonooxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118933205

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate (CID 155136392) is [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate is COC1C(OP(C)(O)=S)C(COP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LSKBHVMVVRWCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O10P2S/c1-20-9-8(23-24(2,16)26)6(5-21-25(17,18)19)22-10(9)13-4-3-7(14)12-11(13)15/h3-4,6,8-10H,5H2,1-2H3,(H,16,26)(H,12,14,15)(H2,17,18,19).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 432.28 g/mol, XLogP of -1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155136392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).