[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C11H16FN2O14P3 — CID 155070087

IUPAC[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16FN2O14P3/c1-2-10-8(26-30(21,22)28-31(23,24)27-29(18,19)20)11(10,17)6(12)7(25-10)14-4-3-5(15)13-9(14)16/h3-4,6-8,17H,2H2,1H3,(H,21,22)(H,23,24)(H,13,15,16)(H2,18,19,20)/t6-,7+,8?,10+,11+/m0/s1
InChIKeyLNDKAJQWZZKJDC-UOGXANBQSA-N
MW512.17 g/mol
LogP-0.99
Rot. Bonds8

About [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 155070087) has the molecular formula C11H16FN2O14P3 and a molecular weight of 512.17 g/mol. Its IUPAC name is [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID155070087
Molecular FormulaC11H16FN2O14P3
Molecular Weight512.17 g/mol
Exact Mass511.98
IUPAC Name[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16FN2O14P3/c1-2-10-8(26-30(21,22)28-31(23,24)27-29(18,19)20)11(10,17)6(12)7(25-10)14-4-3-5(15)13-9(14)16/h3-4,6-8,17H,2H2,1H3,(H,21,22)(H,23,24)(H,13,15,16)(H2,18,19,20)/t6-,7+,8?,10+,11+/m0/s1
InChIKeyLNDKAJQWZZKJDC-UOGXANBQSA-N
XLogP-0.99
TPSA244.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.17
LogP ≤ 5-0.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[(1R,3R,4R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-(chloromethyl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 126723858
[[(1R,3R,4R,7S)-3-(2,4-dioxopyrimidin-1-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125303
[(1R,3R,4S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-5-hydroxy-1-(methylsulfanylmethyl)-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139513621
[[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126759269
[[(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
[5-(2,4-dioxopyrimidin-1-yl)-2-ethoxy-4-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
CID 123155673
[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 130426120
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121245855
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175344269
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]oxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid
CID 25006016
[[(2R,3R,4S,5R)-2-(chloromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118595245
[[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 155070087) is [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CC[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is LNDKAJQWZZKJDC-UOGXANBQSA-N. The full InChI is InChI=1S/C11H16FN2O14P3/c1-2-10-8(26-30(21,22)28-31(23,24)27-29(18,19)20)11(10,17)6(12)7(25-10)14-4-3-5(15)13-9(14)16/h3-4,6-8,17H,2H2,1H3,(H,21,22)(H,23,24)(H,13,15,16)(H2,18,19,20)/t6-,7+,8?,10+,11+/m0/s1.
What are the key properties of [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 512.17 g/mol, XLogP of -0.99, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 155070087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).