[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H16FN2O13P3 — CID 165157389

IUPAC[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(=O)NC2=C)C(F)[C@H]1O
InChIInChI=1S/C12H16FN2O13P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)10(17)9(13)11(26-12)15-5-4-8(16)14-7(15)2/h1,4-5,9-11,17H,2,6H2,(H,14,16)(H,21,22)(H,23,24)(H2,18,19,20)/t9?,10-,11-,12-/m1/s1
InChIKeyYPSKKGDGBUTJLP-OMQAKBTRSA-N
MW508.18 g/mol
LogP-0.83
Rot. Bonds8

About [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 165157389) has the molecular formula C12H16FN2O13P3 and a molecular weight of 508.18 g/mol. Its IUPAC name is [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID165157389
Molecular FormulaC12H16FN2O13P3
Molecular Weight508.18 g/mol
Exact Mass507.98
IUPAC Name[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(=O)NC2=C)C(F)[C@H]1O
InChIInChI=1S/C12H16FN2O13P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)10(17)9(13)11(26-12)15-5-4-8(16)14-7(15)2/h1,4-5,9-11,17H,2,6H2,(H,14,16)(H,21,22)(H,23,24)(H2,18,19,20)/t9?,10-,11-,12-/m1/s1
InChIKeyYPSKKGDGBUTJLP-OMQAKBTRSA-N
XLogP-0.83
TPSA221.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.18
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(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
[[2-ethynyl-5-(5-fluoro-2-methylidene-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123161541
[[(2R)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139542813
1-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 158614342
[[(2R,3R,5R)-2-ethynyl-5-(5-fluoro-2-oxo-4-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449749
[[(2R,3S,5R)-3-fluoro-4-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157447
[[(2R,3R,5R)-2-ethynyl-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122449754
[[(2R,3R,4S,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-(bromomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121430179
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-propan-2-yloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 121430158
[[(2S,3R,5R)-5-(2,4-dimethylidenepyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157476
1-[(2R,3S,4R,5R)-5-(azidomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 121430146

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 165157389) is [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(=O)NC2=C)C(F)[C@H]1O.
What is the InChIKey of [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is YPSKKGDGBUTJLP-OMQAKBTRSA-N. The full InChI is InChI=1S/C12H16FN2O13P3/c1-3-12(6-25-30(21,22)28-31(23,24)27-29(18,19)20)10(17)9(13)11(26-12)15-5-4-8(16)14-7(15)2/h1,4-5,9-11,17H,2,6H2,(H,14,16)(H,21,22)(H,23,24)(H2,18,19,20)/t9?,10-,11-,12-/m1/s1.
What are the key properties of [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 508.18 g/mol, XLogP of -0.83, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-2-ethynyl-4-fluoro-3-hydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 165157389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).