2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde

C21H21F2N4O6P — CID 171568321

IUPAC2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde
SMILESNc1nc(=O)n(C2OC(COP(=O)(NCC=O)Oc3cccc4ccccc34)CC2F)cc1F
InChIInChI=1S/C21H21F2N4O6P/c22-16-10-14(32-20(16)27-11-17(23)19(24)26-21(27)29)12-31-34(30,25-8-9-28)33-18-7-3-5-13-4-1-2-6-15(13)18/h1-7,9,11,14,16,20H,8,10,12H2,(H,25,30)(H2,24,26,29)
InChIKeyUXGLHOAXZJXBRM-UHFFFAOYSA-N
MW494.39 g/mol
LogP2.74
Rot. Bonds9

About 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde

2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde (PubChem CID 171568321) has the molecular formula C21H21F2N4O6P and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde
PubChem CID171568321
Molecular FormulaC21H21F2N4O6P
Molecular Weight494.39 g/mol
Exact Mass494.12
IUPAC Name2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde
SMILESNc1nc(=O)n(C2OC(COP(=O)(NCC=O)Oc3cccc4ccccc34)CC2F)cc1F
InChIInChI=1S/C21H21F2N4O6P/c22-16-10-14(32-20(16)27-11-17(23)19(24)26-21(27)29)12-31-34(30,25-8-9-28)33-18-7-3-5-13-4-1-2-6-15(13)18/h1-7,9,11,14,16,20H,8,10,12H2,(H,25,30)(H2,24,26,29)
InChIKeyUXGLHOAXZJXBRM-UHFFFAOYSA-N
XLogP2.74
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-phenoxyphosphoryl]amino]acetaldehyde
CID 171568394
propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetate
CID 171568344
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
CID 144900339
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane
CID 144900534
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900318
propan-2-yl 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 123712345
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]acetate
CID 171568375
[5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-N-(2-oxo-2-propan-2-yloxyethyl)phosphonamidic acid
CID 171568317
2,2-dimethylpropyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 86578778
ethyl (2S)-2-[[[4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxetan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 138738839
4-amino-5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 15124185

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde?
The IUPAC name of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde (CID 171568321) is 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde.
What is the SMILES notation for 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde?
The canonical SMILES for 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde is Nc1nc(=O)n(C2OC(COP(=O)(NCC=O)Oc3cccc4ccccc34)CC2F)cc1F.
What is the InChIKey of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde?
The InChIKey is UXGLHOAXZJXBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N4O6P/c22-16-10-14(32-20(16)27-11-17(23)19(24)26-21(27)29)12-31-34(30,25-8-9-28)33-18-7-3-5-13-4-1-2-6-15(13)18/h1-7,9,11,14,16,20H,8,10,12H2,(H,25,30)(H2,24,26,29).
What are the key properties of 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde?
2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde has a molecular weight of 494.39 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde is sourced from PubChem (CID 171568321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).