[(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

C14H19FN6O6 — CID 164881727

IUPAC[(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@](C#N)(n2ncc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19FN6O6/c1-6(2)8(18)11(24)26-5-13(15)9(22)10(23)14(4-16,27-13)21-12(25)20-7(17)3-19-21/h3,6,8-10,22-23H,5,18H2,1-2H3,(H2,17,20,25)/t8-,9-,10+,13+,14+/m0/s1
InChIKeyPOBDAGSCNPIAIK-XSYNQRDESA-N
MW386.34 g/mol
LogP-2.66
Rot. Bonds5

About [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate

[(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 164881727) has the molecular formula C14H19FN6O6 and a molecular weight of 386.34 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID164881727
Molecular FormulaC14H19FN6O6
Molecular Weight386.34 g/mol
Exact Mass386.14
IUPAC Name[(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@](C#N)(n2ncc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H19FN6O6/c1-6(2)8(18)11(24)26-5-13(15)9(22)10(23)14(4-16,27-13)21-12(25)20-7(17)3-19-21/h3,6,8-10,22-23H,5,18H2,1-2H3,(H2,17,20,25)/t8-,9-,10+,13+,14+/m0/s1
InChIKeyPOBDAGSCNPIAIK-XSYNQRDESA-N
XLogP-2.66
TPSA199.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881879
[(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,3S,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 177098055
(2R,4R,5R)-2-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 177098038
[(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-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165408692
[(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
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164882070
[(2S,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-fluoro-3-hydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 164881927
[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3R)-2-amino-3-methylpentanoate
CID 164541203
[(2R,4S,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 164803704
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-amino-3-methylbutanoate
CID 90813487

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 164881727) is [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OC[C@@]1(F)O[C@@](C#N)(n2ncc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is POBDAGSCNPIAIK-XSYNQRDESA-N. The full InChI is InChI=1S/C14H19FN6O6/c1-6(2)8(18)11(24)26-5-13(15)9(22)10(23)14(4-16,27-13)21-12(25)20-7(17)3-19-21/h3,6,8-10,22-23H,5,18H2,1-2H3,(H2,17,20,25)/t8-,9-,10+,13+,14+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 386.34 g/mol, XLogP of -2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-5-cyano-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 164881727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).