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Xanthine

Xanthine structure

CAS No:
69-89-6
Formula:
C5H4N4O2
Chemical Name:
Xanthine
Synonyms:
1H-Purine-2,6-dione,3,9-dihydro-;1H-Purine-2,6-dione,3,7-dihydro-;Xanthine;3,9-Dihydro-1H-purine-2,6-dione;2,6-Dioxopurine;Isoxanthine;Purine-2,6(1H,3H)-dione;Xanthic oxide;9H-Purine-2,6(1H,3H)-dione;Pseudoxanthine;1H-Purine-2,6-diol;2,6-Dioxo-1,2,3,6-tetrahydropurine;Xanthin;Xan;1H,3H,7H-Xanthine;3,9-Dihydropurine-2,6-dione;NSC 14664;1H,3H,9H-Xanthine;1H-Purine-2,6(3H,7H)-dione;2,3,6,9-Tetrahydro-1H-purine-2,6-dione;2-Hydroxy-6,7-dihydro-1H-purin-6-one;3,7-Dihydropurine-2,6-dione;2-Hydroxy-6,9-dihydro-1H-purin-6-one;6050-36-8;6053-41-4;16819-86-6;28522-58-9;33669-67-9;42911-15-9;51953-26-5
Categories:
Cosmetic Ingredient > Skin Conditioning

Description

Xanthine is a purine base found in most human body tissues and fluids and in other organisms.

Solid

9H-xanthine is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine.|A purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed)

Xanthine Basic Attributes

Molecular Weight：

152.11

Exact Mass：

152.11

BRN：

8733

EC Number：

200-718-6

UNII：

1AVZ07U9S7

NSC Number：

14664

DSSTox ID：

DTXSID4035120

HScode：

29335990

Characteristics

PSA：

86.9

XLogP3：

-0.7

Appearance：

White to slightly yellow Powder

Density：

1.6±0.1 g/cm3

Melting Point：

345 °C (decomp)

Boiling Point：

442.2°C at 760 mmHg

Flash Point：

458.7ºC

Refractive Index：

1.636

Water Solubility：

soluble in water(0.067g/L).NH4OH: freely soluble

Storage Conditions：

Store at RT.

PKA：

7.53None

Collision Cross Section：

130.3 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|138.11 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|152.65 Å² [M+Na]+ [CCS Type: DT, Method: stepped-field]|124.36 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|124 Å² [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine]|129.9 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|120.6 Å² [M-H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|122.2 Å² [M-H]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36-43-36/37/38

safety instructions：

36/37-37/39-26

RTECS Number：

ZD7700000

Marks：

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H317-H319

GHS Classification：

|Warning|H302 (43.37%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P333+P313, P337+P313, P363, and P501|Aggregated GHS information provided by 84 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

Xanthine

Xanthine Use and Manufacturing

Uses

Found in animal organs, yeast, patatoes, coffee beans, tea. This drug can be used to relax and widen certain breathing passages of the lungs. It is also found that a large number of derivatives have adenoside receptor antagonist properties.

Manufacturing Info：

1H-Purine-2,6-dione, 3,9-dihydro-: ACTIVE

Use Classification：

Cosmetics -> Skin conditioning

Computed Properties

Molecular Weight:152.11
XLogP3:-0.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:3
Exact Mass:152.03342538
Monoisotopic Mass:152.03342538
Topological Polar Surface Area:86.9
Heavy Atom Count:11
Complexity:217
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Diethyl carbonate

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Guide of Xanthine

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Material
Recommended Suppliers
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Xanthine

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