2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde

C21H21FN3O6P — CID 171568504

IUPAC2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
SMILESO=CCNP(OCC1CC(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H21FN3O6P/c22-18-12-17(30-20(18)25-9-7-19(27)24-21(25)28)13-29-32(23-8-10-26)31-16-6-5-14-3-1-2-4-15(14)11-16/h1-7,9-11,17-18,20,23H,8,12-13H2,(H,24,27,28)
InChIKeyZHAWGWUTODEWEK-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.43
Rot. Bonds9

About 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde

2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde (PubChem CID 171568504) has the molecular formula C21H21FN3O6P and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
PubChem CID171568504
Molecular FormulaC21H21FN3O6P
Molecular Weight461.39 g/mol
Exact Mass461.12
IUPAC Name2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
SMILESO=CCNP(OCC1CC(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H21FN3O6P/c22-18-12-17(30-20(18)25-9-7-19(27)24-21(25)28)13-29-32(23-8-10-26)31-16-6-5-14-3-1-2-4-15(14)11-16/h1-7,9-11,17-18,20,23H,8,12-13H2,(H,24,27,28)
InChIKeyZHAWGWUTODEWEK-UHFFFAOYSA-N
XLogP2.43
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
CID 144900339
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900390
1-[3-fluoro-5-(methylperoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 144766802
propan-2-yl 2-[[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetate
CID 171568455
propyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142289099
2-methylpropanoic acid;propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 144610358
propan-2-yl (2S)-2-[[[4-(4-chlorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130461997
propan-2-yl (2S)-2-[[[4-(4-chloro-2-fluorophenyl)phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144695181
1-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145071280
1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 144829530
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy thiohypoiodite;ethane;methane
CID 144654228

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
The IUPAC name of 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde (CID 171568504) is 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
The canonical SMILES for 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde is O=CCNP(OCC1CC(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccc2ccccc2c1.
What is the InChIKey of 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
The InChIKey is ZHAWGWUTODEWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN3O6P/c22-18-12-17(30-20(18)25-9-7-19(27)24-21(25)28)13-29-32(23-8-10-26)31-16-6-5-14-3-1-2-4-15(14)11-16/h1-7,9-11,17-18,20,23H,8,12-13H2,(H,24,27,28).
What are the key properties of 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde has a molecular weight of 461.39 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde is sourced from PubChem (CID 171568504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).