disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate

C10H12FN2Na2O7PS — CID 87076385

IUPACdisodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCc1cn([C@H]2C[C@@](O)(F)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=S.[Na+].[Na+]
InChIInChI=1S/C10H14FN2O7PS.2Na/c1-5-3-13(9(14)12-8(5)22)7-2-10(11,15)6(20-7)4-19-21(16,17)18;;/h3,6-7,15H,2,4H2,1H3,(H,12,14,22)(H2,16,17,18);;/q;2*+1/p-2/t6-,7-,10+;;/m1../s1
InChIKeyYTQMCYHAILQOHN-ZQFJPEKXSA-L
MW400.23 g/mol
LogP-6.99
Rot. Bonds4

About disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate

disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate (PubChem CID 87076385) has the molecular formula C10H12FN2Na2O7PS and a molecular weight of 400.23 g/mol. Its IUPAC name is disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
PubChem CID87076385
Molecular FormulaC10H12FN2Na2O7PS
Molecular Weight400.23 g/mol
Exact Mass399.99
IUPAC Namedisodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
SMILESCc1cn([C@H]2C[C@@](O)(F)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=S.[Na+].[Na+]
InChIInChI=1S/C10H14FN2O7PS.2Na/c1-5-3-13(9(14)12-8(5)22)7-2-10(11,15)6(20-7)4-19-21(16,17)18;;/h3,6-7,15H,2,4H2,1H3,(H,12,14,22)(H2,16,17,18);;/q;2*+1/p-2/t6-,7-,10+;;/m1../s1
InChIKeyYTQMCYHAILQOHN-ZQFJPEKXSA-L
XLogP-6.99
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 5-6.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3-ethenyl-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 175935384
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphate
CID 172897616
disodium;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 132777756
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
[(2S,3R,5R)-3-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 510136
1-[(2R,4S,5S)-4,5-difluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 168886402
[[(2S,3S,5R)-2,3-difluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174066454
[(2S,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 15956514
1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate (CID 87076385) is disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate is Cc1cn([C@H]2C[C@@](O)(F)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=S.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is YTQMCYHAILQOHN-ZQFJPEKXSA-L. The full InChI is InChI=1S/C10H14FN2O7PS.2Na/c1-5-3-13(9(14)12-8(5)22)7-2-10(11,15)6(20-7)4-19-21(16,17)18;;/h3,6-7,15H,2,4H2,1H3,(H,12,14,22)(H2,16,17,18);;/q;2*+1/p-2/t6-,7-,10+;;/m1../s1.
What are the key properties of disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate?
disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 400.23 g/mol, XLogP of -6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3R,5R)-3-fluoro-3-hydroxy-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 87076385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).