2-티오아데노신

2-Thioadenosine

HCID 6451965

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 43157-50-2
표준 SMILES: Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LTESOZAUMTUKQX-UUOKFMHZSA-N
분자식: C10H13N5O4S
평균 분자량: 299.31 g/mol
단동위원소 질량: 299.0688249

개요

inhibitor of platelet aggregation; structure

이름 및 식별자

우선 이름: 2-Thioadenosine
IUPAC: 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
현지명: 2-티오아데노신
영어명: 2-THIOADENOSINE
분자식: C10H13N5O4S
분자량: 299.31

이름 및 동의어

2-Thioadenosine43157-50-2DTXSID70195735RefChem:89453DTXCID101182262-Mercaptoadenosine6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-2H-purine-2-thioneAdenosine, 1,2-dihydro-2-thioxo-MFCD00171540Adenosine Impurity 17CHEMBL47612186-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione

이름 더 보기

2-티오아데노신2-Thio-ArCangrelor Impurity 6Adenosine Impurity 42,3-dihydro-2-thioxoAdenosineAdenosine,1,2-dihydro-2-thioxo-Adenosine, 2,3-dihydro-2-thioxo-2-Thioadenosine (Cangrelor intermediate 1)

(2R,3R,4S,5R)-2-(6-amino-2-mercapto-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol(2R,3R,4S,5R)-2-(6-amino-2-sulfanyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol1,2-Dihydro-2-thioxo-adenosine; 2,3-Dihydro-2-thioxoadenosine; 2-Mercaptoadenosine;2-Thioxo-2,3-dihydroadenosineSCHEMBL2463630SCHEMBL8862402SCHEMBL12216626SCHEMBL29780665

데이터베이스 식별자

CAS: 43157-50-2
PubChem CID: 6451965
DTXSID: DTXSID70195735
ChEMBL: CHEMBL4761218
EC Number: 812-923-3
Nikkaji: J3.782.026A

물성

구조 계산 물성

XLogP: -2.4
극성 표면적: 168 Å²
수소 결합 공여자 수: 5
수소 결합 수용자 수: 7
회전 가능 결합 수: 2
무거운 원자 수: 20
형식 전하: 0
복잡도: 548

물리화학적 성질

녹는점: 178 °C · >178°C (dec.)
끓는 점: 544.5 · 544.5±60.0 °C(Predicted)
밀도: 2.18 · 2.18±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 수성 염기 (약간 용해됨), DMSO (약간 용해됨), 메탄올(약간 용해됨,가열, 초음파 처리)
물리적 상태: 고체
산도 계수 (pKa): 8.37 · 8.37±0.40(Predicted)
색상: 연한 노란색에서 노란색까지
InChI: InChI=1S/C10H13N5O4S/c11-7-4-8(14-10(20)13-7)15(2-12-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1
InChIKey: LTESOZAUMTUKQX-UUOKFMHZSA-N
SMILES: OC[C@H]1O[C@@H](N2C3=C(C(=NC(=S)N3)N)N=C2)[C@H](O)[C@@H]1O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.