methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

C20H23FN3O8P — CID 502220

IUPACmethyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
SMILESCC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)F
InChIInChI=1S/C20H23FN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13?,16-,17+,33?/m0/s1
InChIKeyZMWNPICDYZAPGB-RNOBUQKWSA-N
MW483.40 g/mol
LogP1.10
Rot. Bonds10

About methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate

methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 502220) has the molecular formula C20H23FN3O8P and a molecular weight of 483.40 g/mol. Its IUPAC name is methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
PubChem CID502220
Molecular FormulaC20H23FN3O8P
Molecular Weight483.40 g/mol
Exact Mass483.12
IUPAC Namemethyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
SMILESCC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)F
InChIInChI=1S/C20H23FN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13?,16-,17+,33?/m0/s1
InChIKeyZMWNPICDYZAPGB-RNOBUQKWSA-N
XLogP1.10
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity873

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate with MolForge

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Related Compounds

Sofosbuvir
CID 45375808
N-(5-((1E)-2-Bromoethenyl)-2'-deoxy-P-phenyl-5'-uridylyl)-L-alanine methyl ester
CID 6440764
N-((2'R)-2'-Deoxy-2'-fluoro-2'-methyl-p-phenyl-5'-uridylyl)-L-alanine 1-methylethyl ester
CID 45375806
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 462261
methyl 2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 502216
methyl 2-[[(4-methoxyphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 502217
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-[3-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 5480667
methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]propanoate
CID 5481511
methyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 502222
methyl 2-[[(4-chlorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate
CID 502224
methyl 2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 10096640
Methyl 2-[[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 21030630

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate (CID 502220) is methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(NC(C)C(=O)OC)OC3=CC=C(C=C3)F.
What is the InChIKey of methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?
The InChIKey is ZMWNPICDYZAPGB-RNOBUQKWSA-N. The full InChI is InChI=1S/C20H23FN3O8P/c1-12-10-24(20(27)22-18(12)25)17-9-8-16(31-17)11-30-33(28,23-13(2)19(26)29-3)32-15-6-4-14(21)5-7-15/h4-10,13,16-17H,11H2,1-3H3,(H,23,28)(H,22,25,27)/t13?,16-,17+,33?/m0/s1.
What are the key properties of methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate?
methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 483.40 g/mol, XLogP of 1.10, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-fluorophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 502220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).