[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate

C12H16FN2O9P — CID 162744337

IUPAC[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1[C@H](C)OP(=O)(O)O
InChIInChI=1S/C12H16FN2O9P/c1-5(24-25(19,20)21)10-8(22-6(2)16)3-9(23-10)15-4-7(13)11(17)14-12(15)18/h4-5,8-10H,3H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t5-,8-,9+,10+/m0/s1
InChIKeySLJDVCULQQMVRH-UKIQFFJBSA-N
MW382.24 g/mol
LogP-0.61
Rot. Bonds5

About [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate

[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate (PubChem CID 162744337) has the molecular formula C12H16FN2O9P and a molecular weight of 382.24 g/mol. Its IUPAC name is [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
PubChem CID162744337
Molecular FormulaC12H16FN2O9P
Molecular Weight382.24 g/mol
Exact Mass382.06
IUPAC Name[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1[C@H](C)OP(=O)(O)O
InChIInChI=1S/C12H16FN2O9P/c1-5(24-25(19,20)21)10-8(22-6(2)16)3-9(23-10)15-4-7(13)11(17)14-12(15)18/h4-5,8-10H,3H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t5-,8-,9+,10+/m0/s1
InChIKeySLJDVCULQQMVRH-UKIQFFJBSA-N
XLogP-0.61
TPSA157.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 5-0.61
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

5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 170689111
[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 170689150
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(methylsulfanylmethoxymethyl)oxolan-3-yl] acetate
CID 10337789
[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
CID 86645134
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 162744545
[(2S,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 18667133
[(1R)-1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] 2-(15-trimethylsilylpentadecoxy)ethyl hydrogen phosphate
CID 170689260
[(2S,3S,5R)-2-[[[[(2S,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-hydroxymethoxy]-pentoxyphosphoryl]oxy-hydroxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 67767486
[(2R,3S,5R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 162661640
[2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 71021999
dilithium;2-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]propan-2-yl phosphate
CID 162744433

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate (CID 162744337) is [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[nH]c2=O)O[C@@H]1[C@H](C)OP(=O)(O)O.
What is the InChIKey of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate?
The InChIKey is SLJDVCULQQMVRH-UKIQFFJBSA-N. The full InChI is InChI=1S/C12H16FN2O9P/c1-5(24-25(19,20)21)10-8(22-6(2)16)3-9(23-10)15-4-7(13)11(17)14-12(15)18/h4-5,8-10H,3H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t5-,8-,9+,10+/m0/s1.
What are the key properties of [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate?
[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate has a molecular weight of 382.24 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1S)-1-phosphonooxyethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 162744337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).