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7-Methylxanthine

7-Methylxanthine structure

CAS No:
552-62-5
Formula:
C6H6N4O2
Chemical Name:
7-Methylxanthine
Synonyms:
1H-Purine-2,6-dione,3,7-dihydro-7-methyl-;Heteroxanthine;3,7-Dihydro-7-methyl-1H-purine-2,6-dione;7-Methylxanthine;NSC 7861
Categories:
Biochemical Engineering > Nucleoside Drugs

Description

7-Methylxanthine, a methyl derivative of xanthine, is one of the purine components in urinary calculi.

Solid

7-methylxanthine is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.

7-Methylxanthine Basic Attributes

Molecular Weight：

166.14

Exact Mass：

166.14

EC Number：

209-019-0

UNII：

E9M81NJM6G

NSC Number：

7861

DSSTox ID：

DTXSID60203696

HScode：

2933990090

Characteristics

PSA：

XLogP3：

-0.89

Appearance：

Solid

Density：

1.8±0.1 g/cm3

Melting Point：

>300 °C

Refractive Index：

1.827

Water Solubility：

soluble in dimethyl sulfoxide. Insoluble in water.

Collision Cross Section：

130.8 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|128.75 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

Safety Information

wgk germany：

hazard class code：

26/27/28

safety instructions：

22-24/25

RTECS Number：

ZD8925000

Marks：

T+

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

Metabolism/Metabolites：

7-Methylxanthine is a known human metabolite of theobromine.

MeSH Entry Terms：

7-methylxanthine

7-Methylxanthine Use and Manufacturing

Metabolite of Theophylline and Caffeine.

Computed Properties

Molecular Weight:166.14
XLogP3:-0.9
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:166.04907545
Monoisotopic Mass:166.04907545
Topological Polar Surface Area:76
Heavy Atom Count:12
Complexity:242
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 7-Methylxanthine

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

7-Methylxanthine

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