6H-Purin-6-one,2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]- structure

3D Mol Similar

6H-Purin-6-one,2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]-

Iupac Name：2-(phosphonomethylamino)acetic acid

CAS No.: 1071-83-6

Molecular Weight：169.073081

Modify Date.: 2022-03-09 15:03

Request For Quotation

1. Names and Identifiers

1.1 Name: 6H-Purin-6-one,2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]-
1.2 Synonyms: 2-Amino-1,7-dihydro-7-(2-((2-hydroxyethyl)thio)ethyl)-6H-purin-6-one 2-Amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]-6H-purin-6-one 2-Amino-7-(2-((2-hydroxyethyl)thio)ethyl)-1H-purin-6(7H)-one 2-Amino-7-[2-(2-hydroxyethylsulfanyl)ethyl]-3H-purin-6-one 6H-Purin-6-one, 2-amino-1,7-dihydro-7-(2-((2-hydroxyethyl)thio)ethyl)- 6H-Purin-6-one, 2-amino-1,7-dihydro-7-[2-[(2-hydroxyethyl)thio]ethyl]- 7-[2-(2-Hydroxyethylthio)ethyl]guanine CTK5B0262 DTXSID40208341 Guanine, 7-[2-[(2-hydroxyethyl)thio]ethyl]- Guanine,7-[2-[(2-hydroxyethyl)thio]ethyl]- (6CI,7CI,8CI) N7-(2-((2-Hydroxyethyl)thio)ethyl)guanine N7-(2-((Hydroxyethyl)thio)ethyl)guanine N7-(2-Hydroxyethylthioethyl)guanine n7-(2-hydroxyethylthioethyl)-guanine N7-Hete-gua

1.3 CAS No.: 1071-83-6

1.4 CID: 3496

1.5 EINECS(EC#): 218-907-7

1.6 Molecular Formula: C₁₃H₈BrNO (isomer)

1.7 Inchi: InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)

1.8 InChkey: XDDAORKBJWWYJS-UHFFFAOYSA-N

1.9 Canonical Smiles: C(C(=O)O)NCP(=O)(O)O

1.10 Isomers Smiles: C(C(=O)O)NCP(=O)(O)O

2. Properties

3.1 Density: 1.442

3.1 Melting point: 230℃

3.1 Boiling point: 450.1 ℃ at 760 mmHg

3.1 Refractive index: 1.576

3.1 Vapour pressure: 1.94e-07 mm Hg at 113 ° F (NTP, 1992)

3.1 Precise Quality: 169.01400

3.1 PSA: 116.67000

3.1 logP: -0.81330

3. Safety and Handling

4.1 Symbol: GHS05, GHS09

4.1 Signal Word: Danger

4.1 Risk Statements: R41;R51/53

4.1 Safety Statements: S2;S26;S39;S61

4.1 Hazard Declaration: H318-H411

4.1 RIDADR: UN 3077 9/PG 3

4.1 Caution Statement: P273-P280-P305 + P351 + P338 + P310-P391-P501

4.1 WGK Germany: 2

4.1 RTECS: MC1075000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H318 Causes serious eye damage H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 169.073081g/mol
Molecular Formula: C_₁₃H_₈BrNO
Compound Is Canonicalized: True
XLogP3-AA: -4.6
Exact Mass: 169.01400935
Monoisotopic Mass: 169.01400935
Complexity: 162
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 107
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHggQCCAAAADBgAQACALAAhAIQACQCIAAAAAAAAAAAICIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Question & Answer

What is the difference between glyphosate and Agent Orange? Apr 14 2022
The effects on humans and animals of agent orange are extremly toxic, can lead to irrevesible damage and slow death, glyphosate is not healthy to inhale, but by far not as toxic. The USA used Agent orange to kill many women and children, which died in slow agonycing death. At least three million vi...
What can I mix with glyphosate? Mar 30 2022
Why would you ever wish to mix anything with that toxic, carcinogenic material? Avoid it at all costs.
What will the future hold for pollinators and seed crops that are currently being affected by chemicals like glyphosate en masse? Mar 15 2022
I think pollinators will go on pollinating. It’s a huge number of species in that category and not all are suffering. There is much more being done to understand populations of insects and their interactions with farmland and this will lead to better management. But you have to look at the big pic...
Is glyphosate really a carcinogen? My biology teacher has said it is, but many toxicologists think otherwise? Feb 21 2022
Yes it is — absolutely. Do some research on the class actions taken against Bayer, the company that bought Monsanto. Not only is it a carcinogen, it also kills your gut biome and causes all sorts of chronic illnesses that originate in the gut. I react strongly if I eat non-organically grown grains...

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