[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate

C12H16FN2O8P — CID 170688842

IUPAC[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2CC(O)[C@@H](C3(OP(=O)(O)O)CCC3)O2)cc1F
InChIInChI=1S/C12H16FN2O8P/c13-6-5-15(11(18)14-10(6)17)8-4-7(16)9(22-8)12(2-1-3-12)23-24(19,20)21/h5,7-9,16H,1-4H2,(H,14,17,18)(H2,19,20,21)/t7?,8-,9+/m1/s1
InChIKeyFWBWSGBMHHRATA-ASODMVGOSA-N
MW366.24 g/mol
LogP-0.64
Rot. Bonds4

About [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate

[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate (PubChem CID 170688842) has the molecular formula C12H16FN2O8P and a molecular weight of 366.24 g/mol. Its IUPAC name is [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate
PubChem CID170688842
Molecular FormulaC12H16FN2O8P
Molecular Weight366.24 g/mol
Exact Mass366.06
IUPAC Name[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2CC(O)[C@@H](C3(OP(=O)(O)O)CCC3)O2)cc1F
InChIInChI=1S/C12H16FN2O8P/c13-6-5-15(11(18)14-10(6)17)8-4-7(16)9(22-8)12(2-1-3-12)23-24(19,20)21/h5,7-9,16H,1-4H2,(H,14,17,18)(H2,19,20,21)/t7?,8-,9+/m1/s1
InChIKeyFWBWSGBMHHRATA-ASODMVGOSA-N
XLogP-0.64
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]thietan-3-yl] dihydrogen phosphate
CID 162744714
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethenyl dihydrogen phosphate
CID 170689089
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 90191218
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 170689111
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122185409
(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
[(2S,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 18667133
[(S)-cyano-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl] dihydrogen phosphate
CID 170689150
[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate
CID 162744420

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate?
The IUPAC name of [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate (CID 170688842) is [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate.
What is the SMILES notation for [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate?
The canonical SMILES for [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate is O=c1[nH]c(=O)n([C@H]2CC(O)[C@@H](C3(OP(=O)(O)O)CCC3)O2)cc1F.
What is the InChIKey of [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate?
The InChIKey is FWBWSGBMHHRATA-ASODMVGOSA-N. The full InChI is InChI=1S/C12H16FN2O8P/c13-6-5-15(11(18)14-10(6)17)8-4-7(16)9(22-8)12(2-1-3-12)23-24(19,20)21/h5,7-9,16H,1-4H2,(H,14,17,18)(H2,19,20,21)/t7?,8-,9+/m1/s1.
What are the key properties of [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate?
[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate has a molecular weight of 366.24 g/mol, XLogP of -0.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate is sourced from PubChem (CID 170688842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).