[(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

C16H7F9N4O8 — CID 165408796

IUPAC[(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
SMILESN#CC1(n2ccc(N)nc2=O)OC(COC(=O)C(F)(F)F)=C(OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C16H7F9N4O8/c17-14(18,19)9(30)34-3-5-7(35-10(31)15(20,21)22)8(36-11(32)16(23,24)25)13(4-26,37-5)29-2-1-6(27)28-12(29)33/h1-2,8H,3H2,(H2,27,28,33)/t8-,13?/m0/s1
InChIKeyWYYYHXGEPVIMGL-OADYLZGLSA-N
MW554.23 g/mol
LogP0.93
Rot. Bonds5

About [(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

[(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 (PubChem CID 165408796) has the molecular formula C16H7F9N4O8 and a molecular weight of 554.23 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID165408796
Molecular FormulaC16H7F9N4O8
Molecular Weight554.23 g/mol
Exact Mass554.01
IUPAC Name[(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
SMILESN#CC1(n2ccc(N)nc2=O)OC(COC(=O)C(F)(F)F)=C(OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C16H7F9N4O8/c17-14(18,19)9(30)34-3-5-7(35-10(31)15(20,21)22)8(36-11(32)16(23,24)25)13(4-26,37-5)29-2-1-6(27)28-12(29)33/h1-2,8H,3H2,(H2,27,28,33)/t8-,13?/m0/s1
InChIKeyWYYYHXGEPVIMGL-OADYLZGLSA-N
XLogP0.93
TPSA172.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408671
[(2R)-2-(4-amino-2-oxopyrimidin-1-yl)-2-cyano-3,4-dihydroxy-3H-furan-5-yl]methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 165408732
[(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,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
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 165408738
[(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
tert-butyl (2R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 175936809
(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 138743625
[[3-(4-amino-2-oxopyrimidin-1-yl)-3-cyano-6-fluoro-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123790184
4-amino-1-[(3R,4R,5R)-3,4-dihydroxy-5-prop-1-ynyl-3,4-dihydro-2H-furan-2-id-5-yl]pyrimidin-2-one;barium(2+);hydroxide
CID 175993287

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C(F)(F)F)=C(OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(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?
The InChIKey is WYYYHXGEPVIMGL-OADYLZGLSA-N. The full InChI is InChI=1S/C16H7F9N4O8/c17-14(18,19)9(30)34-3-5-7(35-10(31)15(20,21)22)8(36-11(32)16(23,24)25)13(4-26,37-5)29-2-1-6(27)28-12(29)33/h1-2,8H,3H2,(H2,27,28,33)/t8-,13?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 554.23 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 165408796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).