5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

C12H16N2O5S2 — CID 171876505

IUPAC5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C(O)C(O)CCSC(C)=O)c(C(=O)O)n1
InChIInChI=1S/C12H16N2O5S2/c1-6(15)21-4-3-8(16)10(17)7-5-13-12(20-2)14-9(7)11(18)19/h5,8,10,16-17H,3-4H2,1-2H3,(H,18,19)
InChIKeyMHWDIFDPDGCYDI-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.96
Rot. Bonds7

About 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid

5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 171876505) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID171876505
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(C(O)C(O)CCSC(C)=O)c(C(=O)O)n1
InChIInChI=1S/C12H16N2O5S2/c1-6(15)21-4-3-8(16)10(17)7-5-13-12(20-2)14-9(7)11(18)19/h5,8,10,16-17H,3-4H2,1-2H3,(H,18,19)
InChIKeyMHWDIFDPDGCYDI-UHFFFAOYSA-N
XLogP0.96
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(3-amino-1,2-dihydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170828642
S-[4-(2-amino-4-chloropyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875687
S-[4-(2,6-dimethyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875619
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-6-fluorobenzoic acid
CID 171876160
S-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875544
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
S-(3,4-dihydroxy-4-isoquinolin-8-ylbutyl) ethanethioate
CID 171876109
S-[4-(2-cyanopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875690
S-[4-(6-amino-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875337
S-[4-[4-(cyanomethyl)-2-fluorophenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171876297
S-[4-(2-chloro-5-cyano-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875852

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 171876505) is 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(C(O)C(O)CCSC(C)=O)c(C(=O)O)n1.
What is the InChIKey of 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is MHWDIFDPDGCYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-6(15)21-4-3-8(16)10(17)7-5-13-12(20-2)14-9(7)11(18)19/h5,8,10,16-17H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 171876505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).