[(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium

C11H14F3N3O6P+ — CID 157435562

IUPAC[(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
SMILESC[P+](=O)OC[C@]12O[C@@H](N3C=C(F)C(N)NC3=O)[C@H](OC1(F)F)[C@@H]2O
InChIInChI=1S/C11H13F3N3O6P/c1-24(20)21-3-10-6(18)5(22-11(10,13)14)8(23-10)17-2-4(12)7(15)16-9(17)19/h2,5-8,18H,3,15H2,1H3/p+1/t5-,6+,7?,8-,10-/m1/s1
InChIKeyMNINONBXLKVLSG-YFPSEZNUSA-O
MW372.22 g/mol
LogP-0.06
Rot. Bonds4

About [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium

[(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (PubChem CID 157435562) has the molecular formula C11H14F3N3O6P+ and a molecular weight of 372.22 g/mol. Its IUPAC name is [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.

Molecular Properties

Compound Name[(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
PubChem CID157435562
Molecular FormulaC11H14F3N3O6P+
Molecular Weight372.22 g/mol
Exact Mass372.06
IUPAC Name[(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
SMILESC[P+](=O)OC[C@]12O[C@@H](N3C=C(F)C(N)NC3=O)[C@H](OC1(F)F)[C@@H]2O
InChIInChI=1S/C11H13F3N3O6P/c1-24(20)21-3-10-6(18)5(22-11(10,13)14)8(23-10)17-2-4(12)7(15)16-9(17)19/h2,5-8,18H,3,15H2,1H3/p+1/t5-,6+,7?,8-,10-/m1/s1
InChIKeyMNINONBXLKVLSG-YFPSEZNUSA-O
XLogP-0.06
TPSA123.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium with MolForge

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Related Compounds

6-amino-3-[(2R,4S,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-fluoro-1,6-dihydropyrimidin-2-one
CID 145393166
[[(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
6-amino-3-[(1S,4R,7S)-5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-1,6-dihydropyrimidin-2-one
CID 170025368
6-amino-3-[3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-5-(4-oxopent-1-ynyl)-1,6-dihydropyrimidin-2-one
CID 123206441
[(1R,3R,4S,7R)-4-fluoro-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 158956742
6-amino-5-methyl-3-[5-(methylidenephosphanyloxymethyl)oxolan-2-yl]-1,6-dihydropyrimidin-2-one
CID 167111294
[[(2R,3R,4R,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 144766650
[2,2-dimethylpropanoyloxymethoxy-[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)-2-methyloxolan-2-yl]methoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 122698141
[(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 134978565
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[(2S)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-oxophosphanium
CID 159846945
6-amino-3-[(2R,3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,6-dihydropyrimidin-2-one
CID 118012836

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The IUPAC name of [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium (CID 157435562) is [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium.
What is the SMILES notation for [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The canonical SMILES for [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium is C[P+](=O)OC[C@]12O[C@@H](N3C=C(F)C(N)NC3=O)[C@H](OC1(F)F)[C@@H]2O.
What is the InChIKey of [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
The InChIKey is MNINONBXLKVLSG-YFPSEZNUSA-O. The full InChI is InChI=1S/C11H13F3N3O6P/c1-24(20)21-3-10-6(18)5(22-11(10,13)14)8(23-10)17-2-4(12)7(15)16-9(17)19/h2,5-8,18H,3,15H2,1H3/p+1/t5-,6+,7?,8-,10-/m1/s1.
What are the key properties of [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium?
[(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium has a molecular weight of 372.22 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R,7S)-3-(6-amino-5-fluoro-2-oxo-1,6-dihydropyrimidin-3-yl)-6,6-difluoro-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium is sourced from PubChem (CID 157435562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).