[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate

C16H20FN2O8P — CID 156594010

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)Oc2ccccc2)O[C@H]1N1CCC(=O)NC1=O
InChIInChI=1S/C16H20FN2O8P/c1-16(17)13(21)11(26-14(16)19-8-7-12(20)18-15(19)22)9-25-28(23,24)27-10-5-3-2-4-6-10/h2-6,11,13-14,21H,7-9H2,1H3,(H,23,24)(H,18,20,22)/t11-,13-,14-,16-/m1/s1
InChIKeyGCZHCATZGVGVBZ-XKVFNRALSA-N
MW418.31 g/mol
LogP0.94
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate

[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate (PubChem CID 156594010) has the molecular formula C16H20FN2O8P and a molecular weight of 418.31 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
PubChem CID156594010
Molecular FormulaC16H20FN2O8P
Molecular Weight418.31 g/mol
Exact Mass418.09
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)Oc2ccccc2)O[C@H]1N1CCC(=O)NC1=O
InChIInChI=1S/C16H20FN2O8P/c1-16(17)13(21)11(26-14(16)19-8-7-12(20)18-15(19)22)9-25-28(23,24)27-10-5-3-2-4-6-10/h2-6,11,13-14,21H,7-9H2,1H3,(H,23,24)(H,18,20,22)/t11-,13-,14-,16-/m1/s1
InChIKeyGCZHCATZGVGVBZ-XKVFNRALSA-N
XLogP0.94
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 138059397
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23585887
[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155923696
[[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
CID 167995256
2-[(2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoyl]oxyacetic acid
CID 160858844
propan-2-yl 2-amino-2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]propanoate
CID 141478764
bis(carbon dioxide);1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-3-methylbutan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 160876505
oxiran-2-ylmethyl phenyl hydrogen phosphate
CID 87668878
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]pyridine-2,4-dione
CID 58475086
propan-2-yl (2R)-2-[[[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118918760
propan-2-yl 2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 71615896
S-methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanethioate
CID 118221365

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate (CID 156594010) is [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate is C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)Oc2ccccc2)O[C@H]1N1CCC(=O)NC1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
The InChIKey is GCZHCATZGVGVBZ-XKVFNRALSA-N. The full InChI is InChI=1S/C16H20FN2O8P/c1-16(17)13(21)11(26-14(16)19-8-7-12(20)18-15(19)22)9-25-28(23,24)27-10-5-3-2-4-6-10/h2-6,11,13-14,21H,7-9H2,1H3,(H,23,24)(H,18,20,22)/t11-,13-,14-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate?
[(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate has a molecular weight of 418.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate is sourced from PubChem (CID 156594010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).