(2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid

C12H15N3O5S — CID 79000274

IUPAC(2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-5-8(9(21-2)14-12(20)13-5)10(17)15-4-6(16)3-7(15)11(18)19/h6-7,16H,3-4H2,1-2H3,(H,18,19)(H,13,14,20)/t6-,7-/m1/s1
InChIKeySTZOAQKRVALEQF-RNFRBKRXSA-N
MW313.34 g/mol
LogP-0.54
Rot. Bonds3

About (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 79000274) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID79000274
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name(2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1C[C@H](O)C[C@@H]1C(=O)O
InChIInChI=1S/C12H15N3O5S/c1-5-8(9(21-2)14-12(20)13-5)10(17)15-4-6(16)3-7(15)11(18)19/h6-7,16H,3-4H2,1-2H3,(H,18,19)(H,13,14,20)/t6-,7-/m1/s1
InChIKeySTZOAQKRVALEQF-RNFRBKRXSA-N
XLogP-0.54
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 79000274) is (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1C[C@H](O)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is STZOAQKRVALEQF-RNFRBKRXSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-5-8(9(21-2)14-12(20)13-5)10(17)15-4-6(16)3-7(15)11(18)19/h6-7,16H,3-4H2,1-2H3,(H,18,19)(H,13,14,20)/t6-,7-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 313.34 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).