[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

C9H13FN3O7P — CID 164882388

IUPAC[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1nc(NO)ccn1[C@H]1CC[C@@](F)(COP(=O)(O)O)O1
InChIInChI=1S/C9H13FN3O7P/c10-9(5-19-21(16,17)18)3-1-7(20-9)13-4-2-6(12-15)11-8(13)14/h2,4,7,15H,1,3,5H2,(H,11,12,14)(H2,16,17,18)/t7-,9+/m1/s1
InChIKeyMXCMMFJVPJSCJX-APPZFPTMSA-N
MW325.19 g/mol
LogP0.13
Rot. Bonds5

About [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 164882388) has the molecular formula C9H13FN3O7P and a molecular weight of 325.19 g/mol. Its IUPAC name is [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID164882388
Molecular FormulaC9H13FN3O7P
Molecular Weight325.19 g/mol
Exact Mass325.05
IUPAC Name[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1nc(NO)ccn1[C@H]1CC[C@@](F)(COP(=O)(O)O)O1
InChIInChI=1S/C9H13FN3O7P/c10-9(5-19-21(16,17)18)3-1-7(20-9)13-4-2-6(12-15)11-8(13)14/h2,4,7,15H,1,3,5H2,(H,11,12,14)(H2,16,17,18)/t7-,9+/m1/s1
InChIKeyMXCMMFJVPJSCJX-APPZFPTMSA-N
XLogP0.13
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 56624884
chloromethane;ethane;4-(hydroxyamino)-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 169252416
[(2R,5R)-5-(5-chloro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl phosphono hydrogen phosphate
CID 153341987
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl](2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172874092
1-(5-amino-5-methyloxolan-2-yl)-4-(methylamino)pyrimidin-2-one
CID 170176042
1-[(2R,4S,5R)-5-[(1S)-1,2-dihydroxyethyl]-4-fluorooxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 22859290
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(3-methylbutyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163556647
[5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 142604179
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-phosphanylphosphinic acid
CID 171607573
1-[(2R,3R,4R,5R)-3-chloro-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 141473247
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 164882388) is [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=c1nc(NO)ccn1[C@H]1CC[C@@](F)(COP(=O)(O)O)O1.
What is the InChIKey of [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MXCMMFJVPJSCJX-APPZFPTMSA-N. The full InChI is InChI=1S/C9H13FN3O7P/c10-9(5-19-21(16,17)18)3-1-7(20-9)13-4-2-6(12-15)11-8(13)14/h2,4,7,15H,1,3,5H2,(H,11,12,14)(H2,16,17,18)/t7-,9+/m1/s1.
What are the key properties of [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 325.19 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-fluoro-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 164882388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).