[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H16F4N3O13P3 — CID 126723787

IUPAC[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ccn([C@@]2(F)CO[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(CC(F)(F)F)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H16F4N3O13P3/c12-10(18-2-1-6(16)17-8(18)20)5-28-9(7(10)19,3-11(13,14)15)4-29-33(24,25)31-34(26,27)30-32(21,22)23/h1-2,7,19H,3-5H2,(H,24,25)(H,26,27)(H2,16,17,20)(H2,21,22,23)/t7-,9-,10+/m1/s1
InChIKeyKMKHXJJFOYEYAR-QNSHHTMESA-N
MW567.17 g/mol
LogP-0.13
Rot. Bonds9

About [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 126723787) has the molecular formula C11H16F4N3O13P3 and a molecular weight of 567.17 g/mol. Its IUPAC name is [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID126723787
Molecular FormulaC11H16F4N3O13P3
Molecular Weight567.17 g/mol
Exact Mass566.98
IUPAC Name[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ccn([C@@]2(F)CO[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(CC(F)(F)F)[C@H]2O)c(=O)n1
InChIInChI=1S/C11H16F4N3O13P3/c12-10(18-2-1-6(16)17-8(18)20)5-28-9(7(10)19,3-11(13,14)15)4-29-33(24,25)31-34(26,27)30-32(21,22)23/h1-2,7,19H,3-5H2,(H,24,25)(H,26,27)(H2,16,17,20)(H2,21,22,23)/t7-,9-,10+/m1/s1
InChIKeyKMKHXJJFOYEYAR-QNSHHTMESA-N
XLogP-0.13
TPSA250.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[4-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]-1-fluoroprop-1-enyl]-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 123893523
[[(2R,3R,4S)-4-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(azidomethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134366203
(2S,3R,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolane-2-carboxylic acid
CID 172720492
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78137565
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170160648
[[(2R,3S,4S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121429284
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123206309
[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153174258
[[(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
[[(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,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 118595882
[[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123790184

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 126723787) is [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn([C@@]2(F)CO[C@@](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)(CC(F)(F)F)[C@H]2O)c(=O)n1.
What is the InChIKey of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KMKHXJJFOYEYAR-QNSHHTMESA-N. The full InChI is InChI=1S/C11H16F4N3O13P3/c12-10(18-2-1-6(16)17-8(18)20)5-28-9(7(10)19,3-11(13,14)15)4-29-33(24,25)31-34(26,27)30-32(21,22)23/h1-2,7,19H,3-5H2,(H,24,25)(H,26,27)(H2,16,17,20)(H2,21,22,23)/t7-,9-,10+/m1/s1.
What are the key properties of [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 567.17 g/mol, XLogP of -0.13, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(2,2,2-trifluoroethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 126723787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).