2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid

C13H19N4O4S+ — CID 5067466

IUPAC2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
SMILESCC(C)C[n+]1c(SCC(=O)O)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H18N4O4S/c1-7(2)5-17-9-10(14-12(17)22-6-8(18)19)15(3)13(21)16(4)11(9)20/h7H,5-6H2,1-4H3,(H,18,19)/p+1
InChIKeyBJXIMZSDSPMXFO-UHFFFAOYSA-O
MW327.39 g/mol
LogP-0.31
Rot. Bonds5

About 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid

2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid (PubChem CID 5067466) has the molecular formula C13H19N4O4S+ and a molecular weight of 327.39 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
PubChem CID5067466
Molecular FormulaC13H19N4O4S+
Molecular Weight327.39 g/mol
Exact Mass327.11
IUPAC Name2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
SMILESCC(C)C[n+]1c(SCC(=O)O)[nH]c2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H18N4O4S/c1-7(2)5-17-9-10(14-12(17)22-6-8(18)19)15(3)13(21)16(4)11(9)20/h7H,5-6H2,1-4H3,(H,18,19)/p+1
InChIKeyBJXIMZSDSPMXFO-UHFFFAOYSA-O
XLogP-0.31
TPSA100.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
CID 4541564
2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetate
CID 4541563
2-(1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-7-yl)-N-propan-2-ylacetamide
CID 5047571
7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
CID 4747357
2-[(5,6-difluoro-3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetic acid
CID 59180045
7-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethyl-8-morpholin-4-yl-9H-purin-7-ium-2,6-dione
CID 3434244
8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione
CID 4079046
2-hydroxybutanedioic acid;1,3,7-trimethylpurine-2,6-dione
CID 66888672
3-[(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)sulfanyl]propanoic acid
CID 171409766
2-(2,4-dimethyl-3,5-dioxo-2,4,7,8-tetrazabicyclo[4.2.0]oct-1(6)-en-7-yl)acetamide
CID 129289741
1,3-dimethyl-2,4,7-trioxo-8H-pteridine-6-carboxylic acid
CID 822327
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid (CID 5067466) is 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid is CC(C)C[n+]1c(SCC(=O)O)[nH]c2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid?
The InChIKey is BJXIMZSDSPMXFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O4S/c1-7(2)5-17-9-10(14-12(17)22-6-8(18)19)15(3)13(21)16(4)11(9)20/h7H,5-6H2,1-4H3,(H,18,19)/p+1.
What are the key properties of 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid?
2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid has a molecular weight of 327.39 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid is sourced from PubChem (CID 5067466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).