5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide

C22H25F3IN3O7 — CID 86744503

IUPAC5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide
SMILESCc1cn([C@]2(F)O[C@H](C(O)C(=O)C(C)(C)C)[C@](O)(C(=O)C3[C+]=CC=CN3C)C2(F)F)c(=O)[nH]c1=O.[I-]
InChIInChI=1S/C22H24F3N3O7.HI/c1-11-10-28(18(33)26-17(11)32)22(25)21(23,24)20(34,14(30)12-8-6-7-9-27(12)5)16(35-22)13(29)15(31)19(2,3)4;/h6-7,9-10,12-13,16,29,34H,1-5H3;1H/t12?,13?,16-,20-,22+;/m1./s1
InChIKeyVZKPFCDZLJZTPI-HQZNFGJLSA-N
MW627.35 g/mol
LogP-3.07
Rot. Bonds5

About 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide

5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide (PubChem CID 86744503) has the molecular formula C22H25F3IN3O7 and a molecular weight of 627.35 g/mol. Its IUPAC name is 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide.

Molecular Properties

Compound Name5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide
PubChem CID86744503
Molecular FormulaC22H25F3IN3O7
Molecular Weight627.35 g/mol
Exact Mass627.07
IUPAC Name5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide
SMILESCc1cn([C@]2(F)O[C@H](C(O)C(=O)C(C)(C)C)[C@](O)(C(=O)C3[C+]=CC=CN3C)C2(F)F)c(=O)[nH]c1=O.[I-]
InChIInChI=1S/C22H24F3N3O7.HI/c1-11-10-28(18(33)26-17(11)32)22(25)21(23,24)20(34,14(30)12-8-6-7-9-27(12)5)16(35-22)13(29)15(31)19(2,3)4;/h6-7,9-10,12-13,16,29,34H,1-5H3;1H/t12?,13?,16-,20-,22+;/m1./s1
InChIKeyVZKPFCDZLJZTPI-HQZNFGJLSA-N
XLogP-3.07
TPSA141.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.35
LogP ≤ 5-3.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-3-chloro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-methylsulfonyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 141420170
2-[(2R,3S,5R)-3-amino-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54257996
1-[(3R)-3-fluoro-2H-furan-3-yl]-5-methylpyrimidine-2,4-dione
CID 171628934
1-[(2R,4R,5S)-4-fluoro-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54036663
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(2R,3R,4R,5R)-4,5-diacetyl-3-fluoro-4,5-dihydroxy-2-methoxyoxan-3-yl]-5-methylpyrimidine-2,4-dione
CID 70360605
(2S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 68950724
1-[(2S,5S)-2-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175251371
1-[(2S,5S)-5-(hydroxymethyl)-2-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87305898
1-[(2R,4R,5R)-4-(2,2-dimethylpropanoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10639816
1-[(2S,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 86647242
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(1-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 166771906

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide?
The IUPAC name of 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide (CID 86744503) is 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide.
What is the SMILES notation for 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide?
The canonical SMILES for 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide is Cc1cn([C@]2(F)O[C@H](C(O)C(=O)C(C)(C)C)[C@](O)(C(=O)C3[C+]=CC=CN3C)C2(F)F)c(=O)[nH]c1=O.[I-].
What is the InChIKey of 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide?
The InChIKey is VZKPFCDZLJZTPI-HQZNFGJLSA-N. The full InChI is InChI=1S/C22H24F3N3O7.HI/c1-11-10-28(18(33)26-17(11)32)22(25)21(23,24)20(34,14(30)12-8-6-7-9-27(12)5)16(35-22)13(29)15(31)19(2,3)4;/h6-7,9-10,12-13,16,29,34H,1-5H3;1H/t12?,13?,16-,20-,22+;/m1./s1.
What are the key properties of 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide?
5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide has a molecular weight of 627.35 g/mol, XLogP of -3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2S,4S,5R)-2,3,3-trifluoro-4-hydroxy-5-(1-hydroxy-3,3-dimethyl-2-oxobutyl)-4-(1-methyl-2,3-dihydropyridin-3-ylium-2-carbonyl)oxolan-2-yl]pyrimidine-2,4-dione iodide is sourced from PubChem (CID 86744503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).