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

C21H21ClFN4O5P — CID 144900339

IUPAC2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
SMILESNc1nc(=O)n(C2OC(COP(NCC=O)Oc3ccc4ccccc4c3)CC2F)cc1Cl
InChIInChI=1S/C21H21ClFN4O5P/c22-17-11-27(21(29)26-19(17)24)20-18(23)10-16(31-20)12-30-33(25-7-8-28)32-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,8-9,11,16,18,20,25H,7,10,12H2,(H2,24,26,29)
InChIKeyZCFCSUCVIIEOCO-UHFFFAOYSA-N
MW494.85 g/mol
LogP3.37
Rot. Bonds9

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

2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde (PubChem CID 144900339) has the molecular formula C21H21ClFN4O5P and a molecular weight of 494.85 g/mol. Its IUPAC name is 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
PubChem CID144900339
Molecular FormulaC21H21ClFN4O5P
Molecular Weight494.85 g/mol
Exact Mass494.09
IUPAC Name2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
SMILESNc1nc(=O)n(C2OC(COP(NCC=O)Oc3ccc4ccccc4c3)CC2F)cc1Cl
InChIInChI=1S/C21H21ClFN4O5P/c22-17-11-27(21(29)26-19(17)24)20-18(23)10-16(31-20)12-30-33(25-7-8-28)32-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,8-9,11,16,18,20,25H,7,10,12H2,(H2,24,26,29)
InChIKeyZCFCSUCVIIEOCO-UHFFFAOYSA-N
XLogP3.37
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.85
LogP ≤ 53.37
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-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
CID 171568504
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
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde
CID 171568394
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900390
2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde
CID 171568321
2-[[[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900674
4-amino-1-[5-(4H-1,3,2-benzodioxaphosphinin-2-yloxymethyl)-3-fluorooxolan-2-yl]-5-fluoropyrimidin-2-one;difluoromethane
CID 144900534
propan-2-yl 2-[[[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetate
CID 171568455
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900688
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
2-[[[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde;2-methoxypropane
CID 144900854
propan-2-yl 2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphoryl]amino]acetate
CID 171568375

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
The IUPAC name of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde (CID 144900339) is 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
The canonical SMILES for 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde is Nc1nc(=O)n(C2OC(COP(NCC=O)Oc3ccc4ccccc4c3)CC2F)cc1Cl.
What is the InChIKey of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
The InChIKey is ZCFCSUCVIIEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN4O5P/c22-17-11-27(21(29)26-19(17)24)20-18(23)10-16(31-20)12-30-33(25-7-8-28)32-15-6-5-13-3-1-2-4-14(13)9-15/h1-6,8-9,11,16,18,20,25H,7,10,12H2,(H2,24,26,29).
What are the key properties of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde?
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde has a molecular weight of 494.85 g/mol, XLogP of 3.37, 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-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde is sourced from PubChem (CID 144900339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).