2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C14H24FN3O7P+ — CID 11200274

IUPAC2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@H]1O[C@@H](n2cccnc2=O)C(F)[C@@H]1O
InChIInChI=1S/C14H23FN3O7P/c1-18(2,3)7-8-23-26(21,22)24-9-10-12(19)11(15)13(25-10)17-6-4-5-16-14(17)20/h4-6,10-13,19H,7-9H2,1-3H3/p+1/t10-,11?,12-,13-/m1/s1
InChIKeyPZNAWIKDOHKLLK-PIBUBRJASA-O
MW396.33 g/mol
LogP-0.32
Rot. Bonds8

About 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 11200274) has the molecular formula C14H24FN3O7P+ and a molecular weight of 396.33 g/mol. Its IUPAC name is 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID11200274
Molecular FormulaC14H24FN3O7P+
Molecular Weight396.33 g/mol
Exact Mass396.13
IUPAC Name2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OC[C@H]1O[C@@H](n2cccnc2=O)C(F)[C@@H]1O
InChIInChI=1S/C14H23FN3O7P/c1-18(2,3)7-8-23-26(21,22)24-9-10-12(19)11(15)13(25-10)17-6-4-5-16-14(17)20/h4-6,10-13,19H,7-9H2,1-3H3/p+1/t10-,11?,12-,13-/m1/s1
InChIKeyPZNAWIKDOHKLLK-PIBUBRJASA-O
XLogP-0.32
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
2-[[[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24867447
2-[[[(2S,3R,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23636671
[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
CID 13013861
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(trimethylazaniumyl)ethyl phosphate
CID 13804
lithium 1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
CID 138376054
2-[[(4aR,6R,7aR)-2-oxo-6-(2-oxopyrimidin-1-yl)-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11192008
lithium [[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 162338376
[(2R,3R,4S,5R)-4-fluoro-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 503020
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
CID 13491662
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 11200274) is 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OC[C@H]1O[C@@H](n2cccnc2=O)C(F)[C@@H]1O.
What is the InChIKey of 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is PZNAWIKDOHKLLK-PIBUBRJASA-O. The full InChI is InChI=1S/C14H23FN3O7P/c1-18(2,3)7-8-23-26(21,22)24-9-10-12(19)11(15)13(25-10)17-6-4-5-16-14(17)20/h4-6,10-13,19H,7-9H2,1-3H3/p+1/t10-,11?,12-,13-/m1/s1.
What are the key properties of 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 396.33 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,5R)-4-fluoro-3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11200274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).