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

C12H15N3O5S — CID 43357005

IUPAC4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(O)CC1C(=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)
InChIKeySTZOAQKRVALEQF-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.54
Rot. Bonds3

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

4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43357005) has the molecular formula C12H15N3O5S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43357005
Molecular FormulaC12H15N3O5S
Molecular Weight313.34 g/mol
Exact Mass313.07
IUPAC Name4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CC(O)CC1C(=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)
InChIKeySTZOAQKRVALEQF-UHFFFAOYSA-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

Analyze 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355679
methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
CID 43623812
(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136833
(2S)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 61153699
(2S,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 63842997
2-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 64370664
(2S,4S)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 64714591
(2R)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921919
(2R,4R)-4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 79000274
3-methyl-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 102775276

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 43357005) is 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 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)N1CC(O)CC1C(=O)O.
What is the InChIKey of 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is STZOAQKRVALEQF-UHFFFAOYSA-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).
What are the key properties of 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid?
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 4-hydroxy-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43357005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).