propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate

C20H26FN2O8P — CID 146671237

IUPACpropan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate
SMILESC#C[C@]1(C)[C@@H]2CP(=O)(OC[C@H](F)CC(=O)OC(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H26FN2O8P/c1-5-20(4)14-11-32(27,28-9-13(21)8-17(25)30-12(2)3)29-10-15(14)31-18(20)23-7-6-16(24)22-19(23)26/h1,6-7,12-15,18H,8-11H2,2-4H3,(H,22,24,26)/t13-,14-,15-,18-,20-,32?/m1/s1
InChIKeyPEQCMRJIBUOJMM-RDHMKLBHSA-N
MW472.41 g/mol
LogP1.61
Rot. Bonds7

About propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate

propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate (PubChem CID 146671237) has the molecular formula C20H26FN2O8P and a molecular weight of 472.41 g/mol. Its IUPAC name is propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate
PubChem CID146671237
Molecular FormulaC20H26FN2O8P
Molecular Weight472.41 g/mol
Exact Mass472.14
IUPAC Namepropan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate
SMILESC#C[C@]1(C)[C@@H]2CP(=O)(OC[C@H](F)CC(=O)OC(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H26FN2O8P/c1-5-20(4)14-11-32(27,28-9-13(21)8-17(25)30-12(2)3)29-10-15(14)31-18(20)23-7-6-16(24)22-19(23)26/h1,6-7,12-15,18H,8-11H2,2-4H3,(H,22,24,26)/t13-,14-,15-,18-,20-,32?/m1/s1
InChIKeyPEQCMRJIBUOJMM-RDHMKLBHSA-N
XLogP1.61
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate with MolForge

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Related Compounds

propan-2-yl (3R)-4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methoxybutanoate
CID 146671235
propan-2-yl (3S)-4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-acetyloxybutanoate
CID 146671214
propan-2-yl 4-[[(4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366427
propan-2-yl 4-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 146671248
propan-2-yl (3S)-4-[[(1S,3S,6R,8R,9R)-9-amino-8-(2,4-dioxopyrimidin-1-yl)-9-methyl-3-oxo-2,4,7-trioxa-3λ5-phosphatricyclo[4.3.0.01,5]nonan-3-yl]oxy]-3-fluorobutanoate
CID 163715497
propan-2-yl 4-[[(2R,4aR,6R,7R,7aS)-7-cyano-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366271
propan-2-yl 5-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-3-methylpentanoate
CID 146671277
propan-2-yl 3-[[(4aR,6R,7R,7aR)-7-chloro-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propanoate
CID 139366452
methyl 5-[[(2S,4aR,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 139366352
propan-2-yl 4-[[(4aR,6R,7R,7aS)-7-amino-6-(2,4-dioxopyrimidin-1-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
CID 139366165
ethyl 5-[[(2S,6R,7R,7aS)-6-(2,4-dioxopyrimidin-1-yl)-7-ethynyl-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]pentanoate
CID 139366455
propan-2-yl (3S)-3-acetyloxy-4-[2-[(2S,3S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-4-methyl-2-(phosphorosooxymethyl)oxolan-3-yl]ethoxy]butanoate
CID 146671791

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate?
The IUPAC name of propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate (CID 146671237) is propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate.
What is the SMILES notation for propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate?
The canonical SMILES for propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate is C#C[C@]1(C)[C@@H]2CP(=O)(OC[C@H](F)CC(=O)OC(C)C)OC[C@H]2O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate?
The InChIKey is PEQCMRJIBUOJMM-RDHMKLBHSA-N. The full InChI is InChI=1S/C20H26FN2O8P/c1-5-20(4)14-11-32(27,28-9-13(21)8-17(25)30-12(2)3)29-10-15(14)31-18(20)23-7-6-16(24)22-19(23)26/h1,6-7,12-15,18H,8-11H2,2-4H3,(H,22,24,26)/t13-,14-,15-,18-,20-,32?/m1/s1.
What are the key properties of propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate?
propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate has a molecular weight of 472.41 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-4-[[(2R,3S,3aS,7aS)-2-(2,4-dioxopyrimidin-1-yl)-3-ethynyl-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-3-fluorobutanoate is sourced from PubChem (CID 146671237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).