3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid

C9H8N4O3S2 — CID 5117403

IUPAC3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid
SMILESCSc1nc(N)nc(SCC(=O)C(=O)O)c1C#N
InChIInChI=1S/C9H8N4O3S2/c1-17-6-4(2-10)7(13-9(11)12-6)18-3-5(14)8(15)16/h3H2,1H3,(H,15,16)(H2,11,12,13)
InChIKeyNFNFBCLUABMFGK-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.40
Rot. Bonds5

About 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid

3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid (PubChem CID 5117403) has the molecular formula C9H8N4O3S2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid
PubChem CID5117403
Molecular FormulaC9H8N4O3S2
Molecular Weight284.32 g/mol
Exact Mass284.00
IUPAC Name3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid
SMILESCSc1nc(N)nc(SCC(=O)C(=O)O)c1C#N
InChIInChI=1S/C9H8N4O3S2/c1-17-6-4(2-10)7(13-9(11)12-6)18-3-5(14)8(15)16/h3H2,1H3,(H,15,16)(H2,11,12,13)
InChIKeyNFNFBCLUABMFGK-UHFFFAOYSA-N
XLogP0.40
TPSA129.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Propan-2-yl {[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}acetate
CID 658243
Propan-2-yl 4-{[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}-3-oxobutanoate
CID 657984
2-Amino-4-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-(methylsulfanyl)pyrimidine-5-carbonitrile
CID 689226
4-Amino-2-(3-methyl-2-oxobutylthio)-6-methylthiopyrimidine-5-carbonitrile
CID 722113
Methyl 2-(5-cyano-2-methyl-6-methylsulfanylpyrimidin-4-yl)sulfanylacetate
CID 2801130
Ethyl 2-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)propanoate
CID 3743811
2-(2-Amino-5-cyano-6-methylthiopyrimidin-4-ylthio)acetamide
CID 4353539
Ethyl 4-{[2-amino-5-cyano-6-(methylsulfanyl)pyrimidin-4-yl]sulfanyl}-3-oxobutanoate
CID 5207688
4-Amino-6-[(3,3-dimethyl-2-oxobutyl)thio]-2-(methylthio)-5-pyrimidinecarbonitrile
CID 1223153
Methyl 4-(2-amino-5-cyano-6-methylthiopyrimidin-4-ylthio)-3-oxobutanoate
CID 1610820
(2-Amino-5-cyano-6-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid
CID 59515444
2-(6-Chloro-5-cyano-2-methylsulfanylpyrimidin-4-yl)sulfanylbutanoic acid
CID 87339774

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid?
The IUPAC name of 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid (CID 5117403) is 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid.
What is the SMILES notation for 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid?
The canonical SMILES for 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid is CSc1nc(N)nc(SCC(=O)C(=O)O)c1C#N.
What is the InChIKey of 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid?
The InChIKey is NFNFBCLUABMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3S2/c1-17-6-4(2-10)7(13-9(11)12-6)18-3-5(14)8(15)16/h3H2,1H3,(H,15,16)(H2,11,12,13).
What are the key properties of 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid?
3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid has a molecular weight of 284.32 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-2-oxopropanoic acid is sourced from PubChem (CID 5117403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).