기본 정보
- CAS
38048-32-7- 표준 SMILES
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1- InChIKey
DYCJFJRCWPVDHY-LSCFUAHRSA-N- 분자식
- C17H17N5O6S
- 평균 분자량
- 419.4 g/mol
- 단동위원소 질량
- 419.08995445
개요
NBMPR is a purine nucleoside.
이름 및 식별자
- 우선 이름
- S-(4-Nitrobenzyl)-6-thioinosine
- IUPAC
- (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
- 현지명
- S-(4-니트로벤질)-6-티오이노신
- 영어명
- S-(4-Nitrobenzyl)-6-thioinosine
- 분자식
- C17H17N5O6S
- 분자량
- 419.41
이름 및 동의어
38048-32-7S-(4-Nitrobenzyl)-6-thioinosine4-NitrobenzylthioinosineNBTIGV1L2DZM2ZDTXSID20409474-nitrobenzylmercaptopurine ribonucleoside4-Nitrobenzyl-6-mercaptoinosineNSC-296962NBT cpd4-NBMIRefChem:931066
이름 더 보기
S-(4-니트로벤질)-6-티오이노신nitrobenzylthioinosineNSC 2969626-(p-nitrobenzylthio)inosineS6-(4-nitrylbenzyl)thioinosineNBMPR (Nitrobenzylthioinosine)S-(P-NITROBENZYL)-6-THIOINOSINE
6-((4-nitrobenzyl)mercapto)purine ribonucleosideDTXCID0020947253-753-4nitrobenzyl-6-thioinosineNBMPR6-[(4-Nitrobenzyl)thio]-9-beta-D-ribofuranosylpurine(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((4-nitrobenzyl)thio)-9H-purin-9-yl)tetrahydrofuran-3,4-diolMFCD00005745
데이터베이스 식별자
- CAS
38048-32-7- PubChem CID
- 65407
- DTXSID
DTXSID2040947- ChEMBL
CHEMBL418509- ChEBI
CHEBI:138859- UNII
- GV1L2DZM2Z
- EC Number
- 253-753-4
- Nikkaji
- J248.082D
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 185 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 577
물리화학적 성질
- 녹는점
- 187 · 187-190 °C(lit.)
- 끓는 점
- 770.2 · 770.2±70.0 °C(Predicted)
- 밀도
- 1.3904 · 1.3904 (rough estimate)
- 굴절률
- 1.646 · 1.6460 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 0.1 M · 0.1M HCl: 약간 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 13.08 · 13.08±0.70(Predicted)
- 색상
- 하얀색
- InChIKey
- DYCJFJRCWPVDHY-LSCFUAHRSA-N
- SMILES
- OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(SCc4ccc(cc4)[N+]([O-])=O)ncnc23
화학적 성질
Off-White Solid
안전 및 규제
안전 데이터
- wgk
- 3
- rtecs
- UO9025000
- HS 번호
- 29349990
- safety_code
- 24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Analogs of those substrates or compounds which bind naturally at the active sites of proteins, enzymes, antibodies, steroids, or physiological receptors. These analogs form a stable covalent bond at the binding site, thereby acting as inhibitors of the proteins or steroids.
응용 분야
용도S-(4-Nitrobenzyl)-6-thioinosine is a nucleoside analog and an inhibitor of the human equilibrative nucleoside transporter (hENT1) (1,2,3). Nucleoside transporter inhibitors are useful compounds to investigate anticancer, antiviral, cardioprotective, and neuroprotective agents.
일반 설명S-(4-Nitrobenzyl)-6-thioinosine (NBTI) belongs to the family of S6-substituted 6-thiopurine nucleosides, which regulate nucleoside transport mechanisms in animals. It acts as a ligand of adenosine transporter. Binding sites for NBTI is located on brain capillaries. It functions as a covalent photoaffinity probe for nucleoside transport.
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