기본 정보
- 표준 SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F- InChIKey
ZGYYPTJWJBEXBC-QYYRPYCUSA-N- 분자식
- C10H12FN5O3
- 평균 분자량
- 269.23 g/mol
- 단동위원소 질량
- 269.09241746
이름 및 식별자
- 우선 이름
- 2'-Fluoro-2'-deoxyadenosine
- IUPAC
- (2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
- 영어명
- 2'-Fluoro-2'-deoxyadenosine
- 분자식
- C10H12FN5O3
- 분자량
- 269.23
이름 및 동의어
2'-Fluoro-2'-deoxyadenosine64183-27-32'-Deoxy-2'-fluoroadenosineRefChem:439648814-045-65'-FDAAdenosine, 2'-deoxy-2'-fluoro-MFCD09750859(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol2'F-dA(2R,3R,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol2 inverted exclamation marka-Deoxy-2 inverted exclamation marka-fluoroadenosine
이름 더 보기
2''-Fluoro-2''-Deoxyadenosine2'-F-2'-dA2'-Fluoro-2'-dA2′,-F-dAdo2'-F-2'-deoxyadenosine2'-Deoxy-2'-fluoreadenosineAdenosine,2'-deoxy-2'-fluoro-
CHEMBL309579AKOS015900907PD158370(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol9-(2-Deoxy-2-fluoro-beta-D-ribofuranosyl)adenine9-(2-Fluoro-2-deoxy-beta-D-ribofuranosyl)-purin-6-amineSCHEMBL2374042'-F-dA
데이터베이스 식별자
- CAS
64183-27-3- PubChem CID
- 100253
- DTXSID
DTXSID60982712- ChEMBL
CHEMBL309579- EC Number
- 814-045-6
- Nikkaji
- J531.970F
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 338
물리화학적 성질
- 녹는점
- 228 · 228 -231°C
- 끓는 점
- 628.6 · 628.6±65.0 °C(Predicted)
- 밀도
- 2.01 · 2.01±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C(protect from light)
- 용해도
- 아세토니트릴(약간 용해됨), 메탄올(약간 용해됨, 가열)
- 산도 계수 (pKa)
- 12.6 · 12.60±0.70(Predicted)
- 물리적 상태
- 가루
- 색상
- 흰색에서 황백색까지
- 수용성
- 물에 용해됩니다.
- 안정성
- 흡습성
- InChI
- InChI=1S/C10H12FN5O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1
- InChIKey
- ZGYYPTJWJBEXBC-QYYRPYCUSA-N
- SMILES
- OC[C@H]1O[C@@H](N2C3C(=C(N=CN=3)N)N=C2)[C@H](F)[C@@H]1O
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- HS 번호
- 2934999090
화학 및 산업
응용 분야
용도2'-Fluoro-2'-deoxyadenosine is a potential prodrug for 2-fluroadenine, involves deoxygenation by reduction of the 2'-thiocar-bonylimidazolide with (Tms)3SiH as hydrogen donor.
공급사50 곳
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