[(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C9H14FN2O14P3S — CID 153435779

IUPAC[(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)CF)c(=S)[nH]1
InChIInChI=1S/C9H14FN2O14P3S/c10-3-9(15)5(14)6(23-7(9)12-2-1-4(13)11-8(12)30)24-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,5-7,14-15H,3H2,(H,19,20)(H,21,22)(H,11,13,30)(H2,16,17,18)/t5-,6+,7+,9?/m0/s1
InChIKeyQQWFCZIPLJWBIN-VAMDACQBSA-N
MW518.20 g/mol
LogP-0.83
Rot. Bonds8

About [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 153435779) has the molecular formula C9H14FN2O14P3S and a molecular weight of 518.20 g/mol. Its IUPAC name is [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID153435779
Molecular FormulaC9H14FN2O14P3S
Molecular Weight518.20 g/mol
Exact Mass517.94
IUPAC Name[(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)CF)c(=S)[nH]1
InChIInChI=1S/C9H14FN2O14P3S/c10-3-9(15)5(14)6(23-7(9)12-2-1-4(13)11-8(12)30)24-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,5-7,14-15H,3H2,(H,19,20)(H,21,22)(H,11,13,30)(H2,16,17,18)/t5-,6+,7+,9?/m0/s1
InChIKeyQQWFCZIPLJWBIN-VAMDACQBSA-N
XLogP-0.83
TPSA247.30 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.20
LogP ≤ 5-0.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 130426120
[[(2S,4R,5R)-2,4-difluoro-4-(fluoromethyl)-3-hydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453813
[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449784
[[(2S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453580
[[dideuterio-[(2R,3S,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177259896
[[(2R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019538
[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129152216
1-[5-fluoro-3-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 123897857
[[(2R,4S,5R)-5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453651
[[(2R,3S,5R)-3-fluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-(fluoromethyl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449804
[[(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
[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71621354

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 153435779) is [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(O)CF)c(=S)[nH]1.
What is the InChIKey of [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is QQWFCZIPLJWBIN-VAMDACQBSA-N. The full InChI is InChI=1S/C9H14FN2O14P3S/c10-3-9(15)5(14)6(23-7(9)12-2-1-4(13)11-8(12)30)24-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,5-7,14-15H,3H2,(H,19,20)(H,21,22)(H,11,13,30)(H2,16,17,18)/t5-,6+,7+,9?/m0/s1.
What are the key properties of [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 518.20 g/mol, XLogP of -0.83, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-4-(fluoromethyl)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 153435779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).