[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate

C19H27F2N3O6 — CID 126723671

IUPAC[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate
SMILESC=C[C@](COC(=O)C(C)C)(O[C@H](CF)n1ccc(N)nc1=O)[C@H](F)OC(=O)C(C)C
InChIInChI=1S/C19H27F2N3O6/c1-6-19(10-28-15(25)11(2)3,17(21)29-16(26)12(4)5)30-14(9-20)24-8-7-13(22)23-18(24)27/h6-8,11-12,14,17H,1,9-10H2,2-5H3,(H2,22,23,27)/t14-,17-,19-/m1/s1
InChIKeyYEQAJWXZOJMAQN-LSBZLQRGSA-N
MW431.44 g/mol
LogP1.93
Rot. Bonds11

About [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate

[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate (PubChem CID 126723671) has the molecular formula C19H27F2N3O6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate
PubChem CID126723671
Molecular FormulaC19H27F2N3O6
Molecular Weight431.44 g/mol
Exact Mass431.19
IUPAC Name[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate
SMILESC=C[C@](COC(=O)C(C)C)(O[C@H](CF)n1ccc(N)nc1=O)[C@H](F)OC(=O)C(C)C
InChIInChI=1S/C19H27F2N3O6/c1-6-19(10-28-15(25)11(2)3,17(21)29-16(26)12(4)5)30-14(9-20)24-8-7-13(22)23-18(24)27/h6-8,11-12,14,17H,1,9-10H2,2-5H3,(H2,22,23,27)/t14-,17-,19-/m1/s1
InChIKeyYEQAJWXZOJMAQN-LSBZLQRGSA-N
XLogP1.93
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate?
The IUPAC name of [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate (CID 126723671) is [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate.
What is the SMILES notation for [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate?
The canonical SMILES for [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate is C=C[C@](COC(=O)C(C)C)(O[C@H](CF)n1ccc(N)nc1=O)[C@H](F)OC(=O)C(C)C.
What is the InChIKey of [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate?
The InChIKey is YEQAJWXZOJMAQN-LSBZLQRGSA-N. The full InChI is InChI=1S/C19H27F2N3O6/c1-6-19(10-28-15(25)11(2)3,17(21)29-16(26)12(4)5)30-14(9-20)24-8-7-13(22)23-18(24)27/h6-8,11-12,14,17H,1,9-10H2,2-5H3,(H2,22,23,27)/t14-,17-,19-/m1/s1.
What are the key properties of [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate?
[(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate has a molecular weight of 431.44 g/mol, XLogP of 1.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)-2-fluoroethoxy]-2-[(S)-fluoro(2-methylpropanoyloxy)methyl]but-3-enyl] 2-methylpropanoate is sourced from PubChem (CID 126723671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).