(2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol

C16H14F3N5O2 — CID 76974440

IUPAC(2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol
SMILES[2H]c1nc([2H])n([13CH2][13C@](O)(c2ccc(F)cc2F)[C@@H](C)c2nc[n+]([O-])c([2H])c2F)n1
InChIInChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1/i5D,6+1,7D,8D,16+1
InChIKeyKPLFPLUCFPRUHU-VSWIGVKZSA-N
MW370.32 g/mol
LogP1.42
Rot. Bonds5

About (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol

(2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol (PubChem CID 76974440) has the molecular formula C16H14F3N5O2 and a molecular weight of 370.32 g/mol. Its IUPAC name is (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol
PubChem CID76974440
Molecular FormulaC16H14F3N5O2
Molecular Weight370.32 g/mol
Exact Mass370.14
IUPAC Name(2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol
SMILES[2H]c1nc([2H])n([13CH2][13C@](O)(c2ccc(F)cc2F)[C@@H](C)c2nc[n+]([O-])c([2H])c2F)n1
InChIInChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1/i5D,6+1,7D,8D,16+1
InChIKeyKPLFPLUCFPRUHU-VSWIGVKZSA-N
XLogP1.42
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10044355
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid
CID 75220054
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;sulfuric acid
CID 66546620
2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;phosphoric acid;trihydrate
CID 174692046
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methyl-2H-pyrimidin-2-id-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;yttrium
CID 59420197
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;3-hydroxy-3-methylpentanedioic acid
CID 23653254

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol?
The IUPAC name of (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol (CID 76974440) is (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol?
The canonical SMILES for (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol is [2H]c1nc([2H])n([13CH2][13C@](O)(c2ccc(F)cc2F)[C@@H](C)c2nc[n+]([O-])c([2H])c2F)n1.
What is the InChIKey of (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol?
The InChIKey is KPLFPLUCFPRUHU-VSWIGVKZSA-N. The full InChI is InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1/i5D,6+1,7D,8D,16+1.
What are the key properties of (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol?
(2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol has a molecular weight of 370.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(6-deuterio-5-fluoro-1-oxidopyrimidin-1-ium-4-yl)-1-(3,5-dideuterio-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)(1,2-13C2)butan-2-ol is sourced from PubChem (CID 76974440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).