5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C18H17FN2O7P+ — CID 153341870

IUPAC5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn(C2CCC(CO[P+]3(O)OCc4cc(F)ccc4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16FN2O7P/c1-2-11-8-21(18(23)20-17(11)22)16-6-4-14(27-16)10-26-29(24)25-9-12-7-13(19)3-5-15(12)28-29/h1,3,5,7-8,14,16,24H,4,6,9-10H2/p+1
InChIKeyCLLUAYNYAMPZLZ-UHFFFAOYSA-O
MW423.31 g/mol
LogP1.63
Rot. Bonds4

About 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 153341870) has the molecular formula C18H17FN2O7P+ and a molecular weight of 423.31 g/mol. Its IUPAC name is 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID153341870
Molecular FormulaC18H17FN2O7P+
Molecular Weight423.31 g/mol
Exact Mass423.08
IUPAC Name5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC#Cc1cn(C2CCC(CO[P+]3(O)OCc4cc(F)ccc4O3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H16FN2O7P/c1-2-11-8-21(18(23)20-17(11)22)16-6-4-14(27-16)10-26-29(24)25-9-12-7-13(19)3-5-15(12)28-29/h1,3,5,7-8,14,16,24H,4,6,9-10H2/p+1
InChIKeyCLLUAYNYAMPZLZ-UHFFFAOYSA-O
XLogP1.63
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 153341870) is 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is C#Cc1cn(C2CCC(CO[P+]3(O)OCc4cc(F)ccc4O3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is CLLUAYNYAMPZLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16FN2O7P/c1-2-11-8-21(18(23)20-17(11)22)16-6-4-14(27-16)10-26-29(24)25-9-12-7-13(19)3-5-15(12)28-29/h1,3,5,7-8,14,16,24H,4,6,9-10H2/p+1.
What are the key properties of 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 423.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-1-[5-[(6-fluoro-2-hydroxy-4H-1,3,2-benzodioxaphosphinin-2-ium-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 153341870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).