2-Aminoadenosine

HCID 72200CAS 2096-10-8

기본 정보

표준 SMILES: Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: ZDTFMPXQUSBYRL-UUOKFMHZSA-N
분자식: C10H14N6O4
평균 분자량: 282.26 g/mol
단동위원소 질량: 282.10765295

이름 및 식별자

우선 이름: 2-Aminoadenosine
IUPAC: (2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
영어명: 2-Aminoadenosine
분자식: C10H14N6O4
분자량: 282.26

이름 및 동의어

2-Aminoadenosine2096-10-8Adenosine, 2-amino-2,6-Diaminonebularine2,6-Diaminopurinosine2,6-Diaminopurine ribosideCCF94TM2UR2,6-Diaminopurine ribonucleoside9-beta-Ribosyl-2,6-diaminopurineDTXSID001346570NSC-7363(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

이름 더 보기

2-NH2-rA2-NH2-AAminoadenosine(2R,3R,4S,5R)-2-(2,6-Diamino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol0/8/962-NH2-ArNSC 73632-NH?-rA

9H-Purine, 2,6-diamino-9-beta-D-ribofuranosyl-RefChem:85359DTXCID601775236606-677-42-Amine adenosine2-Amino AdenosineMFCD00053556(2R,3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

데이터베이스 식별자

CAS: 2096-10-8
PubChem CID: 72200
DTXSID: DTXSID001346570
ChEMBL: CHEMBL255442
ChEBI: CHEBI:1014
UNII: CCF94TM2UR
EC Number: 606-677-4
Nikkaji: J616.886H

물성

구조 계산 물성

XLogP: -1.4
극성 표면적: 166 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 9
회전 가능 결합 수: 2
무거운 원자 수: 20
형식 전하: 0
복잡도: 363

물리화학적 성질

녹는점: 241 · 241-243°C (dec.)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 산성 용액약간 용해됨, 가열, 초음파 처리), DMSO(약간 용해됨, 초음파 처리), 에탄올
물리적 상태: 가루
끓는 점: 798.5 · 798.5±70.0 °C(Predicted)
밀도: 2.25 · 2.25±0.1 g/cm3(Predicted)
산도 계수 (pKa): 13.1 · 13.10±0.70(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6-,9-/m1/s1
InChIKey: ZDTFMPXQUSBYRL-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@@H](N2C3C(=C(N=C(N)N=3)N)N=C2)[C@H](O)[C@@H]1O

화학적 성질

White Powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (50%)

안전 데이터

HS 번호: 29389090
safety_code: 24/25

화학 및 산업

응용 분야

개요2-Aminoadenosine is a known analogue of adenosine that engages in three hydrogen bonds of the W-C type, adding considerable stability to the double helix.

용도2-Aminoadenosine is a nucleoside analog as inhibitor or substrate of adenosine kinase from M. tuberculosis. It is also used to synthesize 2′-O-methyl and 3′-O-methyl Guanosine.