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6H-퓨린-6-이민,1,9-디하이드로-,(E)-(9CI)

Adenine

HCID 178804112
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
134434-49-4
표준 SMILES
N=c1[nH]cnc2[nH]cnc12
InChIKey
GFFGJBXGBJISGV-UHFFFAOYSA-N
분자식
C5H5N5
평균 분자량
135.13 g/mol

개요

Adenine is the parent compound of the 6-aminopurines, composed of a purine having an amino group at C-6. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite and a Daphnia magna metabolite. It is a member of 6-aminopurines and a purine nucleobase. It derives from a hydride of a 9H-purine.

이름 및 식별자

우선 이름
Adenine
IUPAC
7H-purin-6-amine
현지명
6H-퓨린-6-이민,1,9-디하이드로-,(E)-(9CI)
영어명
6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI)
분자식
C5H5N5
분자량
135.13

이름 및 동의어

adenine73-24-56-Aminopurine1H-Purin-6-amine7H-Purin-6-amineAdeninimineAdeninLeuco-46-Amino-1H-purine6-Amino-7H-purine6-Amino-9H-purine6-Amino-3H-purine
이름 더 보기
6H-퓨린-6-이민,1,9-디하이드로-,(E)-(9CI)6H-Purin-6-imine, 1,9-dihydro-, (E)- (9CI)
1,6-Dihydro-6-iminopurine3,6-Dihydro-6-iminopurineDTXSID6022557NSC-14666CHEBI:16708JAC85A2161DTXCID502557NSC14666

데이터베이스 식별자

CAS
134434-49-4
ChEMBL
CHEMBL1797130、CHEMBL226345、CHEMBL539503
ChEBI
CHEBI:16708
UNII
JAC85A2161
EC Number
200-796-1
Nikkaji
J5.257D

물성

구조 계산 물성

XLogP
-0.1
극성 표면적
80.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
0
무거운 원자 수
10
형식 전하
0
복잡도
127

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
LogP · 2건

-0.09

-0.05

Solubility · 2건

1.03 mg/mL

>20.3 [ug/mL] (The mean of the results at pH 7.4)

Melting Point360 °C
Physical DescriptionSolid
Ionization Efficiency · 6건

Positive

2.88

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Dissociation Constants4.15 (at 25 °C)
Collision Cross Section · 6건

125.2 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID6022557]

122.4 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

119 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]

123.66 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H301 (96.8%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 349 reports by companies from 10 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 1H-Purin-6-amine

Status: Active Update: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/25078

Adenine: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 1H-Purin-6-amine: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (96.8%)

독성 정보

Toxicity Summary · 1건

Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose, and it forms adenosine triphosphate (ATP), a nucleotide, when three phosphate groups are added to adenosine. Adenosine triphosphate is used in cellular metabolism as one of the basic methods of transferring chemical energy between reactions. In older literature, adenine was sometimes called Vitamin B4Not Available

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

화학 및 산업

약리 정보

Pharmacodynamics · 1건

Adenine (sometimes known as vitamin B4) combines with the sugar ribose to form adenosine, which in turn can be bonded with from one to three phosphoric acid units, yielding AMP, ADP and ATP . These adenine derivatives perform important functions in cellular metabolism. Adenine is one of four nitrogenous bases utilized in the synthesis of nucleic acids. A modified form of adenosine monophosphate (cyclic AMP) is an imporant secondary messenger in the propagation of many hormonal stimuli. Adenine is an integral part of the structure of many coenzymes. Adenosine (adenine with a ribose group) causes transient heart block in the AV node of the heart. In individuals suspected of suffering from a supraventricular tachycardia (SVT), adenosine is used to help identify the rhythm. Certain SVTs can be successfully terminated with adenosine.

Mechanism of Action · 1건

Adenine forms adenosine, a nucleoside, when attached to ribose, and deoxyadenosine when attached to deoxyribose, and it forms adenosine triphosphate (ATP), which drives many cellular metabolic processes by transferring chemical energy between reactions.

Tissue LocationsAll Tissues
Cellular LocationsCytoplasm
Metabolite PathwaysAdenine phosphoribosyltransferase deficiency (APRT)

용도 및 제조

UsesFor nutritional supplementation, also for treating dietary shortage or imbalance
General Manufacturing Information9H-Purin-6-amine: ACTIVE

공급사1 곳

CHEMSTEP[email protected]

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

125.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

127.9 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]