[2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C8H13FN3O13P3 — CID 25059201

IUPAC[2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(=O)c1nc(F)cn(COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c1=O
InChIInChI=1S/C8H13FN3O13P3/c9-5-3-12(8(14)6(11-5)7(10)13)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H2,10,13)(H,18,19)(H,20,21)(H2,15,16,17)
InChIKeyDOCBSELANAJBQC-UHFFFAOYSA-N
MW471.12 g/mol
LogP-1.20
Rot. Bonds11

About [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 25059201) has the molecular formula C8H13FN3O13P3 and a molecular weight of 471.12 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID25059201
Molecular FormulaC8H13FN3O13P3
Molecular Weight471.12 g/mol
Exact Mass470.96
IUPAC Name[2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(=O)c1nc(F)cn(COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c1=O
InChIInChI=1S/C8H13FN3O13P3/c9-5-3-12(8(14)6(11-5)7(10)13)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H2,10,13)(H,18,19)(H,20,21)(H2,15,16,17)
InChIKeyDOCBSELANAJBQC-UHFFFAOYSA-N
XLogP-1.20
TPSA247.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.12
LogP ≤ 5-1.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171395229
[(2R,3S,4R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 70148580
[(2R,3S,4R,5R)-5-(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] methyl phosphate;N,N-diethylethanamine
CID 160705119
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4-fluoropyrazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10767737
[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799
[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 57246891
[[(3R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174063489
[[(3S)-5-(4-amino-5-fluoro-2-sulfanylidenepyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methylpentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 153435857
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
CID 157201062
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;diphosphono hydrogen phosphate;hexakis(1,3,5-triazine-2,4,6-triamine)
CID 157061719

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 25059201) is [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(=O)c1nc(F)cn(COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c1=O.
What is the InChIKey of [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is DOCBSELANAJBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN3O13P3/c9-5-3-12(8(14)6(11-5)7(10)13)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H2,10,13)(H,18,19)(H,20,21)(H2,15,16,17).
What are the key properties of [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 471.12 g/mol, XLogP of -1.20, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5-fluoro-2-oxopyrazin-1-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 25059201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).