propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32FN3O10P+ — CID 163966274

IUPACpropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C(C)C1(O)C(N2C=CC(=O)[NH2+]C2=O)OC(F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C1O
InChIInChI=1S/C24H31FN3O10P/c1-14(2)24(33)20(31)23(25,37-21(24)28-12-11-18(29)26-22(28)32)13-35-39(34,38-17-9-7-6-8-10-17)27-16(5)19(30)36-15(3)4/h6-12,15-16,20-21,31,33H,1,13H2,2-5H3,(H,27,34)(H,26,29,32)/p+1
InChIKeySMBHEKCAHXJTGT-UHFFFAOYSA-O
MW572.50 g/mol
LogP0.85
Rot. Bonds11

About propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163966274) has the molecular formula C24H32FN3O10P+ and a molecular weight of 572.50 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID163966274
Molecular FormulaC24H32FN3O10P+
Molecular Weight572.50 g/mol
Exact Mass572.18
IUPAC Namepropan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=C(C)C1(O)C(N2C=CC(=O)[NH2+]C2=O)OC(F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C1O
InChIInChI=1S/C24H31FN3O10P/c1-14(2)24(33)20(31)23(25,37-21(24)28-12-11-18(29)26-22(28)32)13-35-39(34,38-17-9-7-6-8-10-17)27-16(5)19(30)36-15(3)4/h6-12,15-16,20-21,31,33H,1,13H2,2-5H3,(H,27,34)(H,26,29,32)/p+1
InChIKeySMBHEKCAHXJTGT-UHFFFAOYSA-O
XLogP0.85
TPSA177.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118012756
cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126556129
propan-2-yl 2-[[[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118595978
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxy-4-propa-1,2-dienyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123961240
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-3,4-dihydroxy-4-methyl-5-(4-methylidene-2-oxo-1-pyridinyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 147989983
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90164442
propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163859272
propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157300250
propan-2-yl (2S)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380629
cyclohexyl 2-[[[(2S,3S,4R,5R)-2,4-difluoro-3-hydroxy-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90251388
propan-2-yl 2-[[[(2S,3S,4R,5R)-5-(6-ethoxy-2-methylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118680078
cyclohexyl 2-[[[(2S,3S,4R,5R)-2-fluoro-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 146905044

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163966274) is propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C(C)C1(O)C(N2C=CC(=O)[NH2+]C2=O)OC(F)(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C1O.
What is the InChIKey of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is SMBHEKCAHXJTGT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31FN3O10P/c1-14(2)24(33)20(31)23(25,37-21(24)28-12-11-18(29)26-22(28)32)13-35-39(34,38-17-9-7-6-8-10-17)27-16(5)19(30)36-15(3)4/h6-12,15-16,20-21,31,33H,1,13H2,2-5H3,(H,27,34)(H,26,29,32)/p+1.
What are the key properties of propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 572.50 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-3-ium-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163966274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).