[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H17FN3O13P3 — CID 71622237

IUPAC[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H17FN3O13P3/c1-2-11(5-25-30(21,22)28-31(23,24)27-29(18,19)20)8(16)7(12)9(26-11)15-4-3-6(13)14-10(15)17/h2-4,7-9,16H,1,5H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t7-,8+,9-,11-/m1/s1
InChIKeyISYQGHJPQYDDBN-PKIKSRDPSA-N
MW511.19 g/mol
LogP-0.68
Rot. Bonds9

About [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 71622237) has the molecular formula C11H17FN3O13P3 and a molecular weight of 511.19 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID71622237
Molecular FormulaC11H17FN3O13P3
Molecular Weight511.19 g/mol
Exact Mass511.00
IUPAC Name[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H17FN3O13P3/c1-2-11(5-25-30(21,22)28-31(23,24)27-29(18,19)20)8(16)7(12)9(26-11)15-4-3-6(13)14-10(15)17/h2-4,7-9,16H,1,5H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t7-,8+,9-,11-/m1/s1
InChIKeyISYQGHJPQYDDBN-PKIKSRDPSA-N
XLogP-0.68
TPSA250.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.19
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(1S,3R,4R,5S)-6-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138526598
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-cyclopropyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71761527
[[(2R,3R,4R,5R)-2-(aminomethyl)-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethenyl-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 144767243
2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]ethenyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123862028
[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429284
[[(2S,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129149943
[[(2R,3S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-3-hydroxy-3H-furan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429182
[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-2-(fluoromethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118019469
[[3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-6-(2-methylpropyl)-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123187633
[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118612394
[(Z)-2-[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-fluoroprop-1-enyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 153247164

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 71622237) is [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-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](n2ccc(N)nc2=O)[C@H](F)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ISYQGHJPQYDDBN-PKIKSRDPSA-N. The full InChI is InChI=1S/C11H17FN3O13P3/c1-2-11(5-25-30(21,22)28-31(23,24)27-29(18,19)20)8(16)7(12)9(26-11)15-4-3-6(13)14-10(15)17/h2-4,7-9,16H,1,5H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t7-,8+,9-,11-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 511.19 g/mol, XLogP of -0.68, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 71622237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).