[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

C10H18FN2O14P3S — CID 134255762

IUPAC[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESC[C@]1(O)[C@H](N2C=CC(O)NC2=O)O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C10H18FN2O14P3S/c1-9(17)6(15)10(11,25-7(9)13-3-2-5(14)12-8(13)16)4-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-3,5-7,14-15,17H,4H2,1H3,(H,12,16)(H,21,22)(H,23,31)(H2,18,19,20)/t5?,6-,7+,9+,10+,30?/m0/s1
InChIKeyJIKGPRGMELWTQU-HJXGCELBSA-N
MW534.24 g/mol
LogP-1.56
Rot. Bonds8

About [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate

[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (PubChem CID 134255762) has the molecular formula C10H18FN2O14P3S and a molecular weight of 534.24 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
PubChem CID134255762
Molecular FormulaC10H18FN2O14P3S
Molecular Weight534.24 g/mol
Exact Mass533.97
IUPAC Name[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
SMILESC[C@]1(O)[C@H](N2C=CC(O)NC2=O)O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C10H18FN2O14P3S/c1-9(17)6(15)10(11,25-7(9)13-3-2-5(14)12-8(13)16)4-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-3,5-7,14-15,17H,4H2,1H3,(H,12,16)(H,21,22)(H,23,31)(H2,18,19,20)/t5?,6-,7+,9+,10+,30?/m0/s1
InChIKeyJIKGPRGMELWTQU-HJXGCELBSA-N
XLogP-1.56
TPSA245.01 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 5-1.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate with MolForge

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Related Compounds

3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 129152249
[[(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
[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123143018
[[(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
[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90251428
[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-4-ethynyl-2-fluoro-3,4-dihydroxy-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bis([[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate);[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methyl-6-oxo-2,3-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158401053
[[(2S,3R,5R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2S,3R,5R)-2,4-difluoro-5-[5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159407290
[[(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
[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methyl-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136506727
[[(2S,5R)-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129280932
[[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-2,4-difluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155922389
[[5-(2,4-dioxopyrimidin-1-yl)-2-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 123936728

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate (CID 134255762) is [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is C[C@]1(O)[C@H](N2C=CC(O)NC2=O)O[C@](F)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
The InChIKey is JIKGPRGMELWTQU-HJXGCELBSA-N. The full InChI is InChI=1S/C10H18FN2O14P3S/c1-9(17)6(15)10(11,25-7(9)13-3-2-5(14)12-8(13)16)4-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-3,5-7,14-15,17H,4H2,1H3,(H,12,16)(H,21,22)(H,23,31)(H2,18,19,20)/t5?,6-,7+,9+,10+,30?/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate?
[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate has a molecular weight of 534.24 g/mol, XLogP of -1.56, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate is sourced from PubChem (CID 134255762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).