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1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione

1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione structure

CAS No:
73747-35-0
Formula:
C13H20N4O2S
Chemical Name:
1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Synonyms:
8-(Isopentylthio)caffeine;CAFFEINE, 8-(ISOPENTYLTHIO)-;73747-35-0;UNII-PY5HW9Q5MV;PY5HW9Q5MV;CHEMBL1927672;NSC 81486;NSC81486;1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione;DTXSID10224073;BDBM50359577;NSC-81486;8-[(3-Methylbutyl)Sulfanyl]Caffeine;WLN: T56 BN DN FNVNVJ B1 CS2Y1&1 F1 H1;3,7-Dihydro-8-isopentylthio-1,3,7-trimethyl-1H-purine-2,6-dione;1H-Purine-2, 3,7-dihydro-1,3,7-trimethyl-8-[(3-methylbutyl)thio]-;3,7-Dihydro-1,3,7-trimethyl-8-((3-methylbutyl)thio)-1H-purine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-((3-methylbutyl)thio)- (9CI)

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1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione Basic Attributes

Molecular Weight：

296.39 g/mol

Exact Mass：

296.13069707 g/mol

UNII：

PY5HW9Q5MV

NSC Number：

81486

DSSTox ID：

DTXSID10224073

Characteristics

PSA：

83.7 Å²

Computed Properties

Molecular Weight:296.39
XLogP3:2.1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:296.13069707
Monoisotopic Mass:296.13069707
Topological Polar Surface Area:83.7
Heavy Atom Count:20
Complexity:404
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1,3,7-trimethyl-8-(3-methylbutylsulfanyl)purine-2,6-dione

Basic Attributes
Characteristics
Computed Properties

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