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methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate

methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate structure

CAS No:
92150-21-5
Formula:
C14H12N4O2S
Chemical Name:
methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate
Synonyms:
6-Mercapto-9-<4-methoxycarbonyl-benzyl>-purin; 4-(6-thioxo-1,6-dihydro-purin-9-ylmethyl)-benzoic acid methyl ester; 5-(6-thioxo-1,6-dihydro-purin-9-yl)-pentanenitrile; 5-(6-thioxo-3,6-dihydro-9H-purin-9-yl)pentanenitrile; 6-Mercapto-9-<4-cyan-butyl>-purin;

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methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate Basic Attributes

Molecular Weight：

300.33600

Exact Mass：

300.06809681

NSC Number：

72866

DSSTox ID：

DTXSID70404334

Characteristics

PSA：

104.89000

XLogP3：

2.32380

Density：

1.43g/cm3

Boiling Point：

554.4ºC at 760 mmHg

Flash Point：

289.1ºC

Refractive Index：

1.712

Computed Properties

Molecular Weight:300.34
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:300.06809681
Monoisotopic Mass:300.06809681
Topological Polar Surface Area:101
Heavy Atom Count:21
Complexity:448
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of methyl 4-[(6-sulfanylidene-3H-purin-9-yl)methyl]benzoate

Basic Attributes
Characteristics
Computed Properties
Learn More Other Chemicals

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