[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

C13H15FN4O6 — CID 175677973

IUPAC[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(n2ccc(N)nc2=O)O[C@@]1(CO)CF
InChIInChI=1S/C13H15FN4O6/c1-7(20)23-10-9(21)13(5-15,24-12(10,4-14)6-19)18-3-2-8(16)17-11(18)22/h2-3,9-10,19,21H,4,6H2,1H3,(H2,16,17,22)/t9-,10+,12-,13-/m1/s1
InChIKeyXZRGXNGRFUZMNJ-LYIQGSDWSA-N
MW342.28 g/mol
LogP-1.97
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 175677973) has the molecular formula C13H15FN4O6 and a molecular weight of 342.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID175677973
Molecular FormulaC13H15FN4O6
Molecular Weight342.28 g/mol
Exact Mass342.10
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(n2ccc(N)nc2=O)O[C@@]1(CO)CF
InChIInChI=1S/C13H15FN4O6/c1-7(20)23-10-9(21)13(5-15,24-12(10,4-14)6-19)18-3-2-8(16)17-11(18)22/h2-3,9-10,19,21H,4,6H2,1H3,(H2,16,17,22)/t9-,10+,12-,13-/m1/s1
InChIKeyXZRGXNGRFUZMNJ-LYIQGSDWSA-N
XLogP-1.97
TPSA160.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4S,5S)-2-cyano-2-(2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 134252729
[(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,3S,4S,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-(1-hydroxyethyl)oxolane-2-carbonitrile
CID 70674891
(2R,3R,4R)-4-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 138743625
[(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
[(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
[(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
4-amino-1-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 123389175
1-[(2S,3R,4R,5R)-2-acetyl-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-4-aminopyrimidin-2-one
CID 170162870
4-amino-1-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71621665

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(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) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@](C#N)(n2ccc(N)nc2=O)O[C@@]1(CO)CF.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is XZRGXNGRFUZMNJ-LYIQGSDWSA-N. The full InChI is InChI=1S/C13H15FN4O6/c1-7(20)23-10-9(21)13(5-15,24-12(10,4-14)6-19)18-3-2-8(16)17-11(18)22/h2-3,9-10,19,21H,4,6H2,1H3,(H2,16,17,22)/t9-,10+,12-,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 342.28 g/mol, XLogP of -1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-cyano-2-(fluoromethyl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 175677973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).