2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid

C13H13N5O4S — CID 69443554

IUPAC2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid
SMILESCCSC(C(=O)O)c1nc2c(nc1C#N)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H13N5O4S/c1-4-23-9(12(20)21)7-6(5-14)15-8-10(16-7)17(2)13(22)18(3)11(8)19/h9H,4H2,1-3H3,(H,20,21)
InChIKeyBJQPBGAKBKOXNY-UHFFFAOYSA-N
MW335.35 g/mol
LogP-0.22
Rot. Bonds4

About 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid

2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid (PubChem CID 69443554) has the molecular formula C13H13N5O4S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid.

Molecular Properties

Compound Name2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid
PubChem CID69443554
Molecular FormulaC13H13N5O4S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid
SMILESCCSC(C(=O)O)c1nc2c(nc1C#N)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H13N5O4S/c1-4-23-9(12(20)21)7-6(5-14)15-8-10(16-7)17(2)13(22)18(3)11(8)19/h9H,4H2,1-3H3,(H,20,21)
InChIKeyBJQPBGAKBKOXNY-UHFFFAOYSA-N
XLogP-0.22
TPSA130.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
1,3,7-trimethyl-2,4-dioxopteridine-6-carboxylic acid
CID 15359662
7-imidazol-1-yl-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110171650
1,3-dimethyl-6,7-bis[2-tri(propan-2-yl)silylethynyl]pteridine-2,4-dione
CID 15372365
[1,3-dimethyl-7-(5-methylhex-1-ynyl)-2,4-dioxopteridin-6-yl] trifluoromethanesulfonate
CID 101030673
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
(2S)-2-(7-cyclopropyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylbutanoic acid
CID 7110401
cyclohexane-1,2,3,4,5,6-hexone;5,6-diamino-1,3-dimethylpyrimidine-2,4-dione;5,7,15,17,26,28-hexamethyl-3,5,7,10,13,15,17,20,23,26,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,3,9,11,13,19,21,23,29-nonaene-6,8,16,18,25,27-hexone;methane;octahydrate
CID 160705661
(5,7-dimethyl-6,8-dioxo-2-phenylpyrimido[4,5-e][1,2,4]triazin-3-ylidene)cyanamide
CID 101362136
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679
2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile
CID 20616015

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid?
The IUPAC name of 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid (CID 69443554) is 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid.
What is the SMILES notation for 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid?
The canonical SMILES for 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid is CCSC(C(=O)O)c1nc2c(nc1C#N)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid?
The InChIKey is BJQPBGAKBKOXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4S/c1-4-23-9(12(20)21)7-6(5-14)15-8-10(16-7)17(2)13(22)18(3)11(8)19/h9H,4H2,1-3H3,(H,20,21).
What are the key properties of 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid?
2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid has a molecular weight of 335.35 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-1,3-dimethyl-2,4-dioxopteridin-7-yl)-2-ethylsulfanylacetic acid is sourced from PubChem (CID 69443554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).