[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone

C12H17N3O3S — CID 79411017

IUPAC[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1nc(C)nc(C)c1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H17N3O3S/c1-6-10(11(19-3)14-7(2)13-6)12(18)15-4-8(16)9(17)5-15/h8-9,16-17H,4-5H2,1-3H3/t8-,9+
InChIKeyUKYOJIWOQLUYNF-DTORHVGOSA-N
MW283.35 g/mol
LogP-0.01
Rot. Bonds2

About [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 79411017) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID79411017
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1nc(C)nc(C)c1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H17N3O3S/c1-6-10(11(19-3)14-7(2)13-6)12(18)15-4-8(16)9(17)5-15/h8-9,16-17H,4-5H2,1-3H3/t8-,9+
InChIKeyUKYOJIWOQLUYNF-DTORHVGOSA-N
XLogP-0.01
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone (CID 79411017) is [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone is CSc1nc(C)nc(C)c1C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is UKYOJIWOQLUYNF-DTORHVGOSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-6-10(11(19-3)14-7(2)13-6)12(18)15-4-8(16)9(17)5-15/h8-9,16-17H,4-5H2,1-3H3/t8-,9+.
What are the key properties of [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone?
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 283.35 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 79411017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).