propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

C23H25FN3O9P — CID 139513587

IUPACpropan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@]1(O)C2OP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C23H25FN3O9P/c1-5-22-20(23(22,31)17(24)18(34-22)27-12-11-16(28)25-21(27)30)36-37(32,35-15-9-7-6-8-10-15)26-14(4)19(29)33-13(2)3/h1,6-14,17-18,20,31H,2-4H3,(H,26,32)(H,25,28,30)/t14?,17-,18+,20?,22+,23+,37?/m0/s1
InChIKeyZUBQUGVSRVBUNK-WLGUNDNJSA-N
MW537.44 g/mol
LogP1.02
Rot. Bonds9

About propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 139513587) has the molecular formula C23H25FN3O9P and a molecular weight of 537.44 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
PubChem CID139513587
Molecular FormulaC23H25FN3O9P
Molecular Weight537.44 g/mol
Exact Mass537.13
IUPAC Namepropan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@]1(O)C2OP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1
InChIInChI=1S/C23H25FN3O9P/c1-5-22-20(23(22,31)17(24)18(34-22)27-12-11-16(28)25-21(27)30)36-37(32,35-15-9-7-6-8-10-15)26-14(4)19(29)33-13(2)3/h1,6-14,17-18,20,31H,2-4H3,(H,26,32)(H,25,28,30)/t14?,17-,18+,20?,22+,23+,37?/m0/s1
InChIKeyZUBQUGVSRVBUNK-WLGUNDNJSA-N
XLogP1.02
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl 2-[[[3-(4-amino-2-oxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 123835000
propan-2-yl (2S)-2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1-fluoro-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 126556472
propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 122453608
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxy-3-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123860984
propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123240346
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123446782
propan-2-yl (2S)-2-[[[(1R,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-5-hydroxyspiro[2-oxabicyclo[3.1.0]hexane-4,2'-thietane]-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 166877647
propan-2-yl (2S)-2-[[2-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy-phenoxyphosphoryl]amino]propanoate
CID 125181396
propan-2-yl (2S)-2-[[[(1R)-1-[(2S,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]ethoxy]-phenoxyphosphoryl]amino]propanoate
CID 130425965
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-3-[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 161414071
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 91145411
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90445091

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate (CID 139513587) is propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](F)[C@@]1(O)C2OP(=O)(NC(C)C(=O)OC(C)C)Oc1ccccc1.
What is the InChIKey of propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZUBQUGVSRVBUNK-WLGUNDNJSA-N. The full InChI is InChI=1S/C23H25FN3O9P/c1-5-22-20(23(22,31)17(24)18(34-22)27-12-11-16(28)25-21(27)30)36-37(32,35-15-9-7-6-8-10-15)26-14(4)19(29)33-13(2)3/h1,6-14,17-18,20,31H,2-4H3,(H,26,32)(H,25,28,30)/t14?,17-,18+,20?,22+,23+,37?/m0/s1.
What are the key properties of propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 537.44 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(1R,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-1-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 139513587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).