[(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate

C17H11F9N4O7 — CID 165408714

IUPAC[(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate
SMILESN#C[C@@]1(n2ccc(N)nc2=O)C[C@H](COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
InChIInChI=1S/C17H11F9N4O7/c18-15(19,20)10(31)35-4-6-3-14(5-27,30-2-1-7(28)29-13(30)34)9(37-12(33)17(24,25)26)8(6)36-11(32)16(21,22)23/h1-2,6,8-9H,3-4H2,(H2,28,29,34)/t6-,8?,9?,14+/m1/s1
InChIKeyYQEHUEIRFDPJFO-IIYQHYISSA-N
MW554.28 g/mol
LogP1.12
Rot. Bonds5

About [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate

[(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate (PubChem CID 165408714) has the molecular formula C17H11F9N4O7 and a molecular weight of 554.28 g/mol. Its IUPAC name is [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate
PubChem CID165408714
Molecular FormulaC17H11F9N4O7
Molecular Weight554.28 g/mol
Exact Mass554.05
IUPAC Name[(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate
SMILESN#C[C@@]1(n2ccc(N)nc2=O)C[C@H](COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F
InChIInChI=1S/C17H11F9N4O7/c18-15(19,20)10(31)35-4-6-3-14(5-27,30-2-1-7(28)29-13(30)34)9(37-12(33)17(24,25)26)8(6)36-11(32)16(21,22)23/h1-2,6,8-9H,3-4H2,(H2,28,29,34)/t6-,8?,9?,14+/m1/s1
InChIKeyYQEHUEIRFDPJFO-IIYQHYISSA-N
XLogP1.12
TPSA163.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(3S)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-bis[(2,2,2-trifluoroacetyl)oxy]-3H-furan-5-yl]methyl 2,2,2-trifluoroacetate
CID 165408796
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 175677973
(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 138743625
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408618
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 172874280
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-amino-3-methylbutanoate
CID 165408791
4-amino-1-[(1S,4S,5S)-4,5-bis(hydroxymethyl)cyclohex-2-en-1-yl]pyrimidin-2-one
CID 25053074
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-5-methyl-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 118718719
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2S,3S,5S)-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 10588718

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate (CID 165408714) is [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate is N#C[C@@]1(n2ccc(N)nc2=O)C[C@H](COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F.
What is the InChIKey of [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is YQEHUEIRFDPJFO-IIYQHYISSA-N. The full InChI is InChI=1S/C17H11F9N4O7/c18-15(19,20)10(31)35-4-6-3-14(5-27,30-2-1-7(28)29-13(30)34)9(37-12(33)17(24,25)26)8(6)36-11(32)16(21,22)23/h1-2,6,8-9H,3-4H2,(H2,28,29,34)/t6-,8?,9?,14+/m1/s1.
What are the key properties of [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate?
[(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 554.28 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-bis[(2,2,2-trifluoroacetyl)oxy]cyclopentyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 165408714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).