[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

C8H11FN3O6PS — CID 19962064

IUPAC[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc(=O)n(C2CSC(COP(=O)(O)O)O2)cc1F
InChIInChI=1S/C8H11FN3O6PS/c9-4-1-12(8(13)11-7(4)10)5-3-20-6(18-5)2-17-19(14,15)16/h1,5-6H,2-3H2,(H2,10,11,13)(H2,14,15,16)
InChIKeyWQOMZMVXTRGMHZ-UHFFFAOYSA-N
MW327.23 g/mol
LogP-0.34
Rot. Bonds4

About [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate

[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate (PubChem CID 19962064) has the molecular formula C8H11FN3O6PS and a molecular weight of 327.23 g/mol. Its IUPAC name is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
PubChem CID19962064
Molecular FormulaC8H11FN3O6PS
Molecular Weight327.23 g/mol
Exact Mass327.01
IUPAC Name[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate
SMILESNc1nc(=O)n(C2CSC(COP(=O)(O)O)O2)cc1F
InChIInChI=1S/C8H11FN3O6PS/c9-4-1-12(8(13)11-7(4)10)5-3-20-6(18-5)2-17-19(14,15)16/h1,5-6H,2-3H2,(H2,10,11,13)(H2,14,15,16)
InChIKeyWQOMZMVXTRGMHZ-UHFFFAOYSA-N
XLogP-0.34
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 57365176
4-amino-5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 22858382
4-amino-1-[2-[[ethoxy(methyl)phosphoryl]methoxymethyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 58196202
[(2R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-aminooctadecyl] hydrogen phosphate
CID 153435801
[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butanoate
CID 12071193
4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
CID 91827990
(2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 134208580
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2R)-2-[(2,2,2-trifluoroacetyl)amino]pentyl] hydrogen phosphate
CID 139543234
ethyl (2S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-[bis(3-methylbutyl)amino]phosphoryl]amino]propanoate
CID 171781869
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
4-amino-5-fluoro-1-(2-methyl-1,3-oxathiolan-5-yl)pyrimidin-2-one
CID 54543288
cyclobutyl 2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 138556347

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate (CID 19962064) is [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate is Nc1nc(=O)n(C2CSC(COP(=O)(O)O)O2)cc1F.
What is the InChIKey of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WQOMZMVXTRGMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN3O6PS/c9-4-1-12(8(13)11-7(4)10)5-3-20-6(18-5)2-17-19(14,15)16/h1,5-6H,2-3H2,(H2,10,11,13)(H2,14,15,16).
What are the key properties of [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate?
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 327.23 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 19962064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).