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

C17H19ClFN4O6P — CID 171568394

IUPAC2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde
SMILESNc1nc(=O)n(C2OC(COP(=O)(NCC=O)Oc3ccccc3)CC2F)cc1Cl
InChIInChI=1S/C17H19ClFN4O6P/c18-13-9-23(17(25)22-15(13)20)16-14(19)8-12(28-16)10-27-30(26,21-6-7-24)29-11-4-2-1-3-5-11/h1-5,7,9,12,14,16H,6,8,10H2,(H,21,26)(H2,20,22,25)
InChIKeySAFAMANEXVSOML-UHFFFAOYSA-N
MW460.79 g/mol
LogP2.10
Rot. Bonds9

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

2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde (PubChem CID 171568394) has the molecular formula C17H19ClFN4O6P and a molecular weight of 460.79 g/mol. Its IUPAC name is 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde
PubChem CID171568394
Molecular FormulaC17H19ClFN4O6P
Molecular Weight460.79 g/mol
Exact Mass460.07
IUPAC Name2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde
SMILESNc1nc(=O)n(C2OC(COP(=O)(NCC=O)Oc3ccccc3)CC2F)cc1Cl
InChIInChI=1S/C17H19ClFN4O6P/c18-13-9-23(17(25)22-15(13)20)16-14(19)8-12(28-16)10-27-30(26,21-6-7-24)29-11-4-2-1-3-5-11/h1-5,7,9,12,14,16H,6,8,10H2,(H,21,26)(H2,20,22,25)
InChIKeySAFAMANEXVSOML-UHFFFAOYSA-N
XLogP2.10
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.79
LogP ≤ 52.10
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-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]acetaldehyde
CID 171568321
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-naphthalen-2-yloxyphosphanyl]amino]acetaldehyde
CID 144900339
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
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-fluoro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 171568336
methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetaldehyde;difluoromethane;2-methoxypropane
CID 144900390
propan-2-yl (2R)-2-[[[(2R,3R,4R)-5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118970669
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
[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
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 (2S)-2-[[[(2S,5R)-4-fluoro-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144807276

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde?
The IUPAC name of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde (CID 171568394) is 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde.
What is the SMILES notation for 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde?
The canonical SMILES for 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde is Nc1nc(=O)n(C2OC(COP(=O)(NCC=O)Oc3ccccc3)CC2F)cc1Cl.
What is the InChIKey of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde?
The InChIKey is SAFAMANEXVSOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN4O6P/c18-13-9-23(17(25)22-15(13)20)16-14(19)8-12(28-16)10-27-30(26,21-6-7-24)29-11-4-2-1-3-5-11/h1-5,7,9,12,14,16H,6,8,10H2,(H,21,26)(H2,20,22,25).
What are the key properties of 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde?
2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetaldehyde has a molecular weight of 460.79 g/mol, XLogP of 2.10, 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-phenoxyphosphoryl]amino]acetaldehyde is sourced from PubChem (CID 171568394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).