propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H28F2N3O9P — CID 126556127

IUPACpropan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC1[C@]2(O)[C@@](C)(F)[C@H](n3ccc(=O)[nH]c3=O)O[C@]12F
InChIInChI=1S/C26H28F2N3O9P/c1-14(2)37-20(33)15(3)30-41(36,39-18-11-7-9-16-8-5-6-10-17(16)18)40-21-25(35)24(4,27)22(38-26(21,25)28)31-13-12-19(32)29-23(31)34/h5-15,21-22,35H,1-4H3,(H,30,36)(H,29,32,34)/t15?,21?,22-,24+,25+,26-,41?/m1/s1
InChIKeyDVBQLEAINJGQRO-YZNKUUHQSA-N
MW595.49 g/mol
LogP2.86
Rot. Bonds9

About propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 126556127) has the molecular formula C26H28F2N3O9P and a molecular weight of 595.49 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
PubChem CID126556127
Molecular FormulaC26H28F2N3O9P
Molecular Weight595.49 g/mol
Exact Mass595.15
IUPAC Namepropan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC1[C@]2(O)[C@@](C)(F)[C@H](n3ccc(=O)[nH]c3=O)O[C@]12F
InChIInChI=1S/C26H28F2N3O9P/c1-14(2)37-20(33)15(3)30-41(36,39-18-11-7-9-16-8-5-6-10-17(16)18)40-21-25(35)24(4,27)22(38-26(21,25)28)31-13-12-19(32)29-23(31)34/h5-15,21-22,35H,1-4H3,(H,30,36)(H,29,32,34)/t15?,21?,22-,24+,25+,26-,41?/m1/s1
InChIKeyDVBQLEAINJGQRO-YZNKUUHQSA-N
XLogP2.86
TPSA158.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 90248056
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,3R,4R,5R)-4-bromo-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 126629619
propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 145052967
cyclohexyl 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 129150078
propan-2-yl (2S)-2-[[9H-carbazol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 86567656
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(5-methyl-6-oxophenanthridin-10-yl)oxyphosphoryl]amino]propanoate
CID 123587279
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-[[[(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 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate
CID 123583456
methyl (2S)-2-[[[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 89470886
butyl (2S)-2-[[[(2R,3S,4R,5R)-4-cyano-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 66576119

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 126556127) is propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC1[C@]2(O)[C@@](C)(F)[C@H](n3ccc(=O)[nH]c3=O)O[C@]12F.
What is the InChIKey of propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
The InChIKey is DVBQLEAINJGQRO-YZNKUUHQSA-N. The full InChI is InChI=1S/C26H28F2N3O9P/c1-14(2)37-20(33)15(3)30-41(36,39-18-11-7-9-16-8-5-6-10-17(16)18)40-21-25(35)24(4,27)22(38-26(21,25)28)31-13-12-19(32)29-23(31)34/h5-15,21-22,35H,1-4H3,(H,30,36)(H,29,32,34)/t15?,21?,22-,24+,25+,26-,41?/m1/s1.
What are the key properties of propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 595.49 g/mol, XLogP of 2.86, 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-[[[(1S,3R,4R,5S)-3-(2,4-dioxopyrimidin-1-yl)-1,4-difluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126556127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).