[5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

C10H16N2O12P2S — CID 25029380

IUPAC[5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCOC1C(OP(=O)(O)O)C(COP(=O)(O)O)OC1n1cc(O)c(=O)[nH]c1=S
InChIInChI=1S/C10H16N2O12P2S/c1-21-7-6(24-26(18,19)20)5(3-22-25(15,16)17)23-9(7)12-2-4(13)8(14)11-10(12)27/h2,5-7,9,13H,3H2,1H3,(H,11,14,27)(H2,15,16,17)(H2,18,19,20)
InChIKeyMCILHIOVWGXSGN-UHFFFAOYSA-N
MW450.26 g/mol
LogP-0.89
Rot. Bonds7

About [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

[5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 25029380) has the molecular formula C10H16N2O12P2S and a molecular weight of 450.26 g/mol. Its IUPAC name is [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID25029380
Molecular FormulaC10H16N2O12P2S
Molecular Weight450.26 g/mol
Exact Mass449.99
IUPAC Name[5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCOC1C(OP(=O)(O)O)C(COP(=O)(O)O)OC1n1cc(O)c(=O)[nH]c1=S
InChIInChI=1S/C10H16N2O12P2S/c1-21-7-6(24-26(18,19)20)5(3-22-25(15,16)17)23-9(7)12-2-4(13)8(14)11-10(12)27/h2,5-7,9,13H,3H2,1H3,(H,11,14,27)(H2,15,16,17)(H2,18,19,20)
InChIKeyMCILHIOVWGXSGN-UHFFFAOYSA-N
XLogP-0.89
TPSA210.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.26
LogP ≤ 5-0.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(methyl)phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155136392
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 20596475
[(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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 162861933
[(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,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130406070
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 102395866
[(2R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 143830951
[5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155898219
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 163578547

Frequently Asked Questions

What is the IUPAC name of [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 25029380) is [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is COC1C(OP(=O)(O)O)C(COP(=O)(O)O)OC1n1cc(O)c(=O)[nH]c1=S.
What is the InChIKey of [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is MCILHIOVWGXSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O12P2S/c1-21-7-6(24-26(18,19)20)5(3-22-25(15,16)17)23-9(7)12-2-4(13)8(14)11-10(12)27/h2,5-7,9,13H,3H2,1H3,(H,11,14,27)(H2,15,16,17)(H2,18,19,20).
What are the key properties of [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate?
[5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 450.26 g/mol, XLogP of -0.89, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-hydroxy-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 25029380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).