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1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one

1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one structure

CAS No:
1784-68-5
Formula:
C7H8N4OS2
Chemical Name:
1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one
Synonyms:
8-Mercapto-thiotheophyllin; 8-mercapto-2-thiotheophylline; Theophylline,8-mercapto-2-thio; 2-Thio-8-mercaptotheophylline; 1,3-dimethyl-2,8-dithioxo-1,2,3,7,8,9-hexahydro-purin-6-one;

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1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one Basic Attributes

Molecular Weight：

228.29500

Exact Mass：

228.01395324

NSC Number：

95852

DSSTox ID：

DTXSID60170470

HScode：

2933990090

Characteristics

PSA：

122.69000

XLogP3：

0.99220

Density：

1.67g/cm3

Boiling Point：

306.7ºC at 760 mmHg

Flash Point：

139.3ºC

Refractive Index：

1.816

Vapor Pressure：

0.000761mmHg at 25°C

Computed Properties

Molecular Weight:228.3
XLogP3:0.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:228.01395324
Monoisotopic Mass:228.01395324
Topological Polar Surface Area:112
Heavy Atom Count:14
Complexity:389
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one

Basic Attributes
Characteristics
Computed Properties

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