3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione | Chemical Details

ID	PTVKLCVHBBANJI-UHFFFAOYSA-N
Formula	C14H22N4O2S
IUPAC Name	3-methyl-8-[(3-methylbutyl)sulfanyl]-7-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers

Standard InChI (User Input)	InChI=1S/C14H22N4O2S/c1-8(2)6-7-21-14-15-11-10(18(14)9(3)4)12(19)16-13(20)17(11)5/h8-9H,6-7H2,1-5H3,(H,16,19,20)
Standard InChIKey (User Input)	InChIKey=PTVKLCVHBBANJI-UHFFFAOYSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers	3-methyl-8-(3-methylbutylsulfanyl)-7-propan-2-ylpurine-2,6-dione \| 8-isopentylsulfanyl-7-isopropyl-3-methyl-purine-2,6-dione \| 8-(isopentylthio)-7-isopropyl-3-methylpurine-2,6-dione \| 8-(isoamylthio)-7-isopropyl-3-methyl-xanthine \| 3-methyl-8-(3-methylbutylsulfanyl)-7-propan-2-yl-purine-2,6-dione \| 7-Isopropyl-3-methyl-8-(3-methyl-butylsulfanyl)-3,7-dihydro-purine-2,6-dione \| BAS 00552958 \| ZINC00180710 \| Oprea1_328407 \| AG-690/11451091 \| ST5234548 \| Oprea1_587951

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Absolute Entropy of Ideal Gas at 298.15K and 1bar	-	-	-
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1. Parity plot representing estimated values (x-axes) against the experimental values (y-axes) with the y=x line as a reference. If the estimated and experimental values agree, they should lie close to the y=x line. Upper and lower bar line (I) represents the experimental error range.	2. Statistical analysis representing the degree of agreement. The middle bar shows the portion of the estimated values within the experimental error range. The percentage of the middle bar indicates the level of estimation accuracy in general.