propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

C22H29FN3O7P — CID 144592417

IUPACpropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(OCC1CC(C)(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C22H29FN3O7P/c1-14(2)31-19(28)15(3)25-34(33-16-8-6-5-7-9-16)30-13-17-12-22(4,23)20(32-17)26-11-10-18(27)24-21(26)29/h5-11,14-15,17,20,25H,12-13H2,1-4H3,(H,24,27,29)
InChIKeySGJHRKFUSHCXJH-UHFFFAOYSA-N
MW497.46 g/mol
LogP2.80
Rot. Bonds10

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 144592417) has the molecular formula C22H29FN3O7P and a molecular weight of 497.46 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID144592417
Molecular FormulaC22H29FN3O7P
Molecular Weight497.46 g/mol
Exact Mass497.17
IUPAC Namepropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(OCC1CC(C)(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C22H29FN3O7P/c1-14(2)31-19(28)15(3)25-34(33-16-8-6-5-7-9-16)30-13-17-12-22(4,23)20(32-17)26-11-10-18(27)24-21(26)29/h5-11,14-15,17,20,25H,12-13H2,1-4H3,(H,24,27,29)
InChIKeySGJHRKFUSHCXJH-UHFFFAOYSA-N
XLogP2.80
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144807321
propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166116524
propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144807348
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-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 145330845
[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-hydroxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphanium
CID 130462012
1-[3,3-difluoro-5-[[[(1-methyl-2-oxopyrrolidin-3-yl)amino]-phenoxyphosphanyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 144829530
propyl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-(phenoxymethyl)phosphoryl]amino]propanoate
CID 134275418
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphanyl]amino]propanoate
CID 144948788
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-[4-[4-(trifluoromethyl)phenyl]phenoxy]phosphoryl]amino]propanoate
CID 90401232
propan-2-yl (2S)-3-[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 158412289
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (CID 144592417) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is CC(C)OC(=O)C(C)NP(OCC1CC(C)(F)C(n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is SGJHRKFUSHCXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN3O7P/c1-14(2)31-19(28)15(3)25-34(33-16-8-6-5-7-9-16)30-13-17-12-22(4,23)20(32-17)26-11-10-18(27)24-21(26)29/h5-11,14-15,17,20,25H,12-13H2,1-4H3,(H,24,27,29).
What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 497.46 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 144592417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).