[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate

C10H12FN2O8P — CID 162744420

IUPAC[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(C[C@H]3OP(=O)(O)O)O2)cc1F
InChIInChI=1S/C10H12FN2O8P/c11-4-3-13(9(16)12-8(4)15)7-1-5(14)10(20-7)2-6(10)21-22(17,18)19/h3,5-7,14H,1-2H2,(H,12,15,16)(H2,17,18,19)/t5-,6+,7+,10-/m0/s1
InChIKeyJEDNRCNKLNPFCA-DHCFDGJBSA-N
MW338.18 g/mol
LogP-1.42
Rot. Bonds3

About [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate

[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate (PubChem CID 162744420) has the molecular formula C10H12FN2O8P and a molecular weight of 338.18 g/mol. Its IUPAC name is [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate
PubChem CID162744420
Molecular FormulaC10H12FN2O8P
Molecular Weight338.18 g/mol
Exact Mass338.03
IUPAC Name[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(C[C@H]3OP(=O)(O)O)O2)cc1F
InChIInChI=1S/C10H12FN2O8P/c11-4-3-13(9(16)12-8(4)15)7-1-5(14)10(20-7)2-6(10)21-22(17,18)19/h3,5-7,14H,1-2H2,(H,12,15,16)(H2,17,18,19)/t5-,6+,7+,10-/m0/s1
InChIKeyJEDNRCNKLNPFCA-DHCFDGJBSA-N
XLogP-1.42
TPSA151.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 5-1.42
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
[(2S,3S,5R)-2-(chloromethyl)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 18667133
[1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclobutyl] dihydrogen phosphate
CID 170688842
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
1-[(4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 176809485
1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethenyl dihydrogen phosphate
CID 170689089
actinium;1-[(2R,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 59968642
[(1R)-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 170689111
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
[difluoro-[(2R,3S,5R)-2-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] dihydrogen phosphate
CID 68508456
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122185409

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate?
The IUPAC name of [(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) is [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@]3(C[C@H]3OP(=O)(O)O)O2)cc1F.
What is the InChIKey of [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate?
The InChIKey is JEDNRCNKLNPFCA-DHCFDGJBSA-N. The full InChI is InChI=1S/C10H12FN2O8P/c11-4-3-13(9(16)12-8(4)15)7-1-5(14)10(20-7)2-6(10)21-22(17,18)19/h3,5-7,14H,1-2H2,(H,12,15,16)(H2,17,18,19)/t5-,6+,7+,10-/m0/s1.
What are the key properties of [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate?
[(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate has a molecular weight of 338.18 g/mol, XLogP of -1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,7S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-7-hydroxy-4-oxaspiro[2.4]heptan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 162744420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).