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

C11H16F2N3O13P3 — CID 147405644

IUPAC[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC[C@]12O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16F2N3O13P3/c1-2-9-6(27-31(22,23)29-32(24,25)28-30(19,20)21)10(9,18)11(12,13)7(26-9)16-4-3-5(14)15-8(16)17/h3-4,6-7,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,14,15,17)(H2,19,20,21)/t6?,7-,9-,10-/m1/s1
InChIKeyDPPPAWPXDHCJIH-SQEFBNQBSA-N
MW529.18 g/mol
LogP-0.41
Rot. Bonds8

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

[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 147405644) has the molecular formula C11H16F2N3O13P3 and a molecular weight of 529.18 g/mol. Its IUPAC name is [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
PubChem CID147405644
Molecular FormulaC11H16F2N3O13P3
Molecular Weight529.18 g/mol
Exact Mass528.99
IUPAC Name[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
SMILESCC[C@]12O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C11H16F2N3O13P3/c1-2-9-6(27-31(22,23)29-32(24,25)28-30(19,20)21)10(9,18)11(12,13)7(26-9)16-4-3-5(14)15-8(16)17/h3-4,6-7,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,14,15,17)(H2,19,20,21)/t6?,7-,9-,10-/m1/s1
InChIKeyDPPPAWPXDHCJIH-SQEFBNQBSA-N
XLogP-0.41
TPSA250.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500529.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

[[5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 78137565
[(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
[(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
[[(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,5R)-5-(4-amino-2-oxo(213C,1,3-15N2)pyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71317051
2-[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 130425882
2-[(3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]propan-2-yl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 138482647
[[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,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
[[(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-azido-2-fluoro-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90247899
[[5-(4-amino-2-oxopyrimidin-1-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123206309

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 147405644) is [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is CC[C@]12O[C@@H](n3ccc(N)nc3=O)C(F)(F)[C@@]1(O)C2OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
The InChIKey is DPPPAWPXDHCJIH-SQEFBNQBSA-N. The full InChI is InChI=1S/C11H16F2N3O13P3/c1-2-9-6(27-31(22,23)29-32(24,25)28-30(19,20)21)10(9,18)11(12,13)7(26-9)16-4-3-5(14)15-8(16)17/h3-4,6-7,18H,2H2,1H3,(H,22,23)(H,24,25)(H2,14,15,17)(H2,19,20,21)/t6?,7-,9-,10-/m1/s1.
What are the key properties of [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?
[(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 529.18 g/mol, XLogP of -0.41, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R)-3-(4-amino-2-oxopyrimidin-1-yl)-1-ethyl-4,4-difluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 147405644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).